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

C32H35F6N7 — CID 23729415

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

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-propan-2-yltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (PubChem CID 23729415) has the molecular formula C32H35F6N7 and a molecular weight of 631.67 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-propan-2-yltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.

Molecular Properties

• Compound Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-propan-2-yltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
• PubChem CID: 23729415
• Molecular Formula: C32H35F6N7
• Molecular Weight: 631.67 g/mol
• Exact Mass: 631.29
• IUPAC Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-propan-2-yltetrazol-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(C(C)C)n3)c(N(CC3CC3)CC3CC3)nc12
• InChI: InChI=1S/C32H35F6N7/c1-19(2)45-41-30(40-42-45)44(17-23-11-26(31(33,34)35)14-27(12-23)32(36,37)38)18-25-13-24-6-4-5-20(3)28(24)39-29(25)43(15-21-7-8-21)16-22-9-10-22/h4-6,11-14,19,21-22H,7-10,15-18H2,1-3H3
• InChIKey: JGDWXHKRAIITOB-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.67
LogP ≤ 5	7.98
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-propan-2-yltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?

The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-propan-2-yltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (CID 23729415) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-propan-2-yltetrazol-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-propan-2-yltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?

The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-propan-2-yltetrazol-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(C(C)C)n3)c(N(CC3CC3)CC3CC3)nc12.

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

The InChIKey is JGDWXHKRAIITOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F6N7/c1-19(2)45-41-30(40-42-45)44(17-23-11-26(31(33,34)35)14-27(12-23)32(36,37)38)18-25-13-24-6-4-5-20(3)28(24)39-29(25)43(15-21-7-8-21)16-22-9-10-22/h4-6,11-14,19,21-22H,7-10,15-18H2,1-3H3.

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

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-propan-2-yltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine has a molecular weight of 631.67 g/mol, XLogP of 7.98, 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-propan-2-yltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is sourced from PubChem (CID 23729415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).