(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,7-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine

C24H23F9N6 — CID 11592208

About (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,7-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,7-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (PubChem CID 11592208) has the molecular formula C24H23F9N6 and a molecular weight of 566.47 g/mol. Its IUPAC name is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,7-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

Molecular Properties

• Compound Name: (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,7-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
• PubChem CID: 11592208
• Molecular Formula: C24H23F9N6
• Molecular Weight: 566.47 g/mol
• Exact Mass: 566.18
• IUPAC Name: (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,7-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
• SMILES: Cc1cc2c(cc1C(F)(F)F)N(C)CCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
• InChI: InChI=1S/C24H23F9N6/c1-13-7-17-19(5-4-6-37(2)20(17)11-18(13)24(31,32)33)39(21-34-36-38(3)35-21)12-14-8-15(22(25,26)27)10-16(9-14)23(28,29)30/h7-11,19H,4-6,12H2,1-3H3/t19-/m0/s1
• InChIKey: XPHIEEJLRHUBSX-IBGZPJMESA-N
• XLogP: 6.55
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.47
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,7-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?

The IUPAC name of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,7-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (CID 11592208) is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,7-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

What is the SMILES notation for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,7-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?

The canonical SMILES for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,7-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is Cc1cc2c(cc1C(F)(F)F)N(C)CCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.

What is the InChIKey of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,7-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?

The InChIKey is XPHIEEJLRHUBSX-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23F9N6/c1-13-7-17-19(5-4-6-37(2)20(17)11-18(13)24(31,32)33)39(21-34-36-38(3)35-21)12-14-8-15(22(25,26)27)10-16(9-14)23(28,29)30/h7-11,19H,4-6,12H2,1-3H3/t19-/m0/s1.

What are the key properties of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,7-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,7-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine has a molecular weight of 566.47 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,7-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is sourced from PubChem (CID 11592208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).