Basic information
- Standard SMILES
Cc1cc2c(cc1C(F)(F)F)N(Cc1ccc(C(=O)O)cc1)CCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1- InChIKey
UFXCYRLCVZFMNQ-VWLOTQADSA-N- Molecular formula
- C31H27F9N6O2
- Average molar mass
- 686.6 g/mol
Names & identifiers
- Preferred name
- (S)-4-{5-[(3,5-Bis-trifluoromethyl-benzyl)-(2-methyl-2H-tetrazol-5-yl)-amino]-7-methyl-8-trifluoromethyl-2,3,4,5-tetrahydro-benzo[b]azepin-1-ylmethyl}-benzoic acid
- IUPAC
- 4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]benzoic acid
Names & synonyms
(S)-4-{5-[(3,5-Bis-trifluoromethyl-benzyl)-(2-methyl-2H-tetrazol-5-yl)-amino]-7-methyl-8-trifluoromethyl-2,3,4,5-tetrahydro-benzo[b]azepin-1-ylmethyl}-benzoic acidSCHEMBL143649
Database identifiers
- PubChem CID
- 11636152
Properties
Computed structural properties
- XLogP
- 8.2
- Topological polar surface area
- 87.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 7
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,060
Related reactions
1 records
Compound notes
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