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

C30H34F6N6 — CID 11548852

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

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepin-5-amine (PubChem CID 11548852) has the molecular formula C30H34F6N6 and a molecular weight of 592.63 g/mol. Its IUPAC name is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepin-5-amine.

Molecular Properties

• Compound Name: (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepin-5-amine
• PubChem CID: 11548852
• Molecular Formula: C30H34F6N6
• Molecular Weight: 592.63 g/mol
• Exact Mass: 592.27
• IUPAC Name: (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-3,4,5,7,8,9-hexahydro-2H-cyclopenta[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)CCC4)n1
• InChI: InChI=1S/C30H34F6N6/c1-40-38-28(37-39-40)42(18-20-12-23(29(31,32)33)16-24(13-20)30(34,35)36)26-10-5-11-41(17-19-6-2-3-7-19)27-15-22-9-4-8-21(22)14-25(26)27/h12-16,19,26H,2-11,17-18H2,1H3/t26-/m0/s1
• InChIKey: LUEDXMVWKYTHAI-SANMLTNESA-N
• XLogP: 7.27
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.63
LogP ≤ 5	7.27
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)-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepin-5-amine?

The IUPAC name of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepin-5-amine (CID 11548852) is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-3,4,5,7,8,9-hexahydro-2H-cyclopenta[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)-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepin-5-amine?

The canonical SMILES for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-3,4,5,7,8,9-hexahydro-2H-cyclopenta[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)CCC4)n1.

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

The InChIKey is LUEDXMVWKYTHAI-SANMLTNESA-N. The full InChI is InChI=1S/C30H34F6N6/c1-40-38-28(37-39-40)42(18-20-12-23(29(31,32)33)16-24(13-20)30(34,35)36)26-10-5-11-41(17-19-6-2-3-7-19)27-15-22-9-4-8-21(22)14-25(26)27/h12-16,19,26H,2-11,17-18H2,1H3/t26-/m0/s1.

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

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopentylmethyl)-N-(2-methyltetrazol-5-yl)-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepin-5-amine has a molecular weight of 592.63 g/mol, XLogP of 7.27, 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)-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepin-5-amine is sourced from PubChem (CID 11548852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).