(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine

C31H36F6N6 — CID 11505370

About (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine (PubChem CID 11505370) has the molecular formula C31H36F6N6 and a molecular weight of 606.66 g/mol. Its IUPAC name is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine.

Molecular Properties

• Compound Name: (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine
• PubChem CID: 11505370
• Molecular Formula: C31H36F6N6
• Molecular Weight: 606.66 g/mol
• Exact Mass: 606.29
• IUPAC Name: (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine
• SMILES: Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2CCCN(CC3CCCC3)c3cc4c(cc32)CCCC4)n1
• InChI: InChI=1S/C31H36F6N6/c1-41-39-29(38-40-41)43(19-21-13-24(30(32,33)34)17-25(14-21)31(35,36)37)27-11-6-12-42(18-20-7-2-3-8-20)28-16-23-10-5-4-9-22(23)15-26(27)28/h13-17,20,27H,2-12,18-19H2,1H3/t27-/m0/s1
• InChIKey: LPKMGYHNCFNWCR-MHZLTWQESA-N
• XLogP: 7.66
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.66
LogP ≤ 5	7.66
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-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine?

The IUPAC name of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine (CID 11505370) is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine.

What is the SMILES notation for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine?

The canonical SMILES for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine is Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2CCCN(CC3CCCC3)c3cc4c(cc32)CCCC4)n1.

What is the InChIKey of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine?

The InChIKey is LPKMGYHNCFNWCR-MHZLTWQESA-N. The full InChI is InChI=1S/C31H36F6N6/c1-41-39-29(38-40-41)43(19-21-13-24(30(32,33)34)17-25(14-21)31(35,36)37)27-11-6-12-42(18-20-7-2-3-8-20)28-16-23-10-5-4-9-22(23)15-26(27)28/h13-17,20,27H,2-12,18-19H2,1H3/t27-/m0/s1.

What are the key properties of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine?

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine has a molecular weight of 606.66 g/mol, XLogP of 7.66, 6 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-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydrobenzo[h][1]benzazepin-5-amine is sourced from PubChem (CID 11505370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).