3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclohexyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine

C35H39F6N7 — CID 23729414

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclohexyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclohexyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (PubChem CID 23729414) has the molecular formula C35H39F6N7 and a molecular weight of 671.73 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclohexyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.

Molecular Properties

• Compound Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclohexyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
• PubChem CID: 23729414
• Molecular Formula: C35H39F6N7
• Molecular Weight: 671.73 g/mol
• Exact Mass: 671.32
• IUPAC Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclohexyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
• SMILES: Cc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C4CCCCC4)n3)c(N(CC3CC3)CC3CC3)nc12
• InChI: InChI=1S/C35H39F6N7/c1-22-6-5-7-26-16-27(32(42-31(22)26)46(18-23-10-11-23)19-24-12-13-24)21-47(33-43-45-48(44-33)30-8-3-2-4-9-30)20-25-14-28(34(36,37)38)17-29(15-25)35(39,40)41/h5-7,14-17,23-24,30H,2-4,8-13,18-21H2,1H3
• InChIKey: CTOSMXOJXJWJHR-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.73
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclohexyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?

The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclohexyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (CID 23729414) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclohexyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.

What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclohexyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?

The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclohexyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is Cc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C4CCCCC4)n3)c(N(CC3CC3)CC3CC3)nc12.

What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclohexyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?

The InChIKey is CTOSMXOJXJWJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F6N7/c1-22-6-5-7-26-16-27(32(42-31(22)26)46(18-23-10-11-23)19-24-12-13-24)21-47(33-43-45-48(44-33)30-8-3-2-4-9-30)20-25-14-28(34(36,37)38)17-29(15-25)35(39,40)41/h5-7,14-17,23-24,30H,2-4,8-13,18-21H2,1H3.

What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclohexyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclohexyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine has a molecular weight of 671.73 g/mol, XLogP of 8.91, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-cyclohexyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is sourced from PubChem (CID 23729414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).