N-[6-Chloro-2,4,8,22-tetraazatetracyclo[14.3.1.1(3,7).1(9,13)]docosa-1(20),3(22),4,6,9(21),10,12,16,18-nonaen-11-yl]-N'-phenylurea Trifluoroacetate

HCID 69016152
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Basic information

Standard SMILES
O=C(Nc1ccccc1)Nc1cc2cc(c1)Nc1nc(ncc1Cl)Nc1cccc(c1)CC2.O=C(O)C(F)(F)F
InChIKey
VOVNLAQPYLVPTC-UHFFFAOYSA-N
Molecular formula
C27H22ClF3N6O3
Average molar mass
570.9 g/mol
Monoisotopic mass
570.1394008

Names & identifiers

Preferred name
N-[6-Chloro-2,4,8,22-tetraazatetracyclo[14.3.1.1(3,7).1(9,13)]docosa-1(20),3(22),4,6,9(21),10,12,16,18-nonaen-11-yl]-N'-phenylurea Trifluoroacetate
IUPAC
1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-11-yl)-3-phenylurea;2,2,2-trifluoroacetic acid

Names & synonyms

N-[6-Chloro-2,4,8,22-tetraazatetracyclo[14.3.1.1(3,7).1(9,13)]docosa-1(20),3(22),4,6,9(21),10,12,16,18-nonaen-11-yl]-N'-phenylurea TrifluoroacetateSCHEMBL4360863

Database identifiers

PubChem CID
69016152

Properties

Computed structural properties

Topological polar surface area
128 Ų
Hydrogen bond donors
5
Hydrogen bond acceptors
10
Rotatable bonds
2
Heavy atoms
40

Related reactions

1 records
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Compound notes

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