N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-8-methylquinolin-3-yl]methyl]-2H-tetrazol-5-amine

C31H28F6N6O — CID 87679328

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-8-methylquinolin-3-yl]methyl]-2H-tetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-8-methylquinolin-3-yl]methyl]-2H-tetrazol-5-amine (PubChem CID 87679328) has the molecular formula C31H28F6N6O and a molecular weight of 614.59 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-8-methylquinolin-3-yl]methyl]-2H-tetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-8-methylquinolin-3-yl]methyl]-2H-tetrazol-5-amine
• PubChem CID: 87679328
• Molecular Formula: C31H28F6N6O
• Molecular Weight: 614.59 g/mol
• Exact Mass: 614.22
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-8-methylquinolin-3-yl]methyl]-2H-tetrazol-5-amine
• SMILES: COc1ccc(C(C)C)cc1-c1nc2c(C)cccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nn[nH]n1
• InChI: InChI=1S/C31H28F6N6O/c1-17(2)20-8-9-26(44-4)25(13-20)28-22(12-21-7-5-6-18(3)27(21)38-28)16-43(29-39-41-42-40-29)15-19-10-23(30(32,33)34)14-24(11-19)31(35,36)37/h5-14,17H,15-16H2,1-4H3,(H,39,40,41,42)
• InChIKey: DZSXTZVXQMKYLC-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.59
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-8-methylquinolin-3-yl]methyl]-2H-tetrazol-5-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-8-methylquinolin-3-yl]methyl]-2H-tetrazol-5-amine (CID 87679328) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-8-methylquinolin-3-yl]methyl]-2H-tetrazol-5-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-8-methylquinolin-3-yl]methyl]-2H-tetrazol-5-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-8-methylquinolin-3-yl]methyl]-2H-tetrazol-5-amine is COc1ccc(C(C)C)cc1-c1nc2c(C)cccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nn[nH]n1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-8-methylquinolin-3-yl]methyl]-2H-tetrazol-5-amine?

The InChIKey is DZSXTZVXQMKYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F6N6O/c1-17(2)20-8-9-26(44-4)25(13-20)28-22(12-21-7-5-6-18(3)27(21)38-28)16-43(29-39-41-42-40-29)15-19-10-23(30(32,33)34)14-24(11-19)31(35,36)37/h5-14,17H,15-16H2,1-4H3,(H,39,40,41,42).

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-8-methylquinolin-3-yl]methyl]-2H-tetrazol-5-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-8-methylquinolin-3-yl]methyl]-2H-tetrazol-5-amine has a molecular weight of 614.59 g/mol, XLogP of 8.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-8-methylquinolin-3-yl]methyl]-2H-tetrazol-5-amine is sourced from PubChem (CID 87679328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).