5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5,6,7-hexahydro-1-benzazepine-1-carboxylic acid

C24H26F6N6O2 — CID 87177861

About 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5,6,7-hexahydro-1-benzazepine-1-carboxylic acid

5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5,6,7-hexahydro-1-benzazepine-1-carboxylic acid (PubChem CID 87177861) has the molecular formula C24H26F6N6O2 and a molecular weight of 544.50 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5,6,7-hexahydro-1-benzazepine-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5,6,7-hexahydro-1-benzazepine-1-carboxylic acid
• PubChem CID: 87177861
• Molecular Formula: C24H26F6N6O2
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.20
• IUPAC Name: 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5,6,7-hexahydro-1-benzazepine-1-carboxylic acid
• SMILES: CC1=CC(C)CC2=C1N(C(=O)O)CCCC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
• InChI: InChI=1S/C24H26F6N6O2/c1-13-7-14(2)20-18(8-13)19(5-4-6-35(20)22(37)38)36(21-31-33-34(3)32-21)12-15-9-16(23(25,26)27)11-17(10-15)24(28,29)30/h7,9-11,13,19H,4-6,8,12H2,1-3H3,(H,37,38)
• InChIKey: DBBDFCHQOVWTSL-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5,6,7-hexahydro-1-benzazepine-1-carboxylic acid?

The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5,6,7-hexahydro-1-benzazepine-1-carboxylic acid (CID 87177861) is 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5,6,7-hexahydro-1-benzazepine-1-carboxylic acid.

What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5,6,7-hexahydro-1-benzazepine-1-carboxylic acid?

The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5,6,7-hexahydro-1-benzazepine-1-carboxylic acid is CC1=CC(C)CC2=C1N(C(=O)O)CCCC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.

What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5,6,7-hexahydro-1-benzazepine-1-carboxylic acid?

The InChIKey is DBBDFCHQOVWTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N6O2/c1-13-7-14(2)20-18(8-13)19(5-4-6-35(20)22(37)38)36(21-31-33-34(3)32-21)12-15-9-16(23(25,26)27)11-17(10-15)24(28,29)30/h7,9-11,13,19H,4-6,8,12H2,1-3H3,(H,37,38).

What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5,6,7-hexahydro-1-benzazepine-1-carboxylic acid?

5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5,6,7-hexahydro-1-benzazepine-1-carboxylic acid has a molecular weight of 544.50 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5,6,7-hexahydro-1-benzazepine-1-carboxylic acid is sourced from PubChem (CID 87177861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).