1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)-N,N-dimethyl-1-(3-methyltriazol-4-yl)methanamine

C31H30ClF3N6O — CID 118006095

About 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)-N,N-dimethyl-1-(3-methyltriazol-4-yl)methanamine

1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)-N,N-dimethyl-1-(3-methyltriazol-4-yl)methanamine (PubChem CID 118006095) has the molecular formula C31H30ClF3N6O and a molecular weight of 595.07 g/mol. Its IUPAC name is 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)-N,N-dimethyl-1-(3-methyltriazol-4-yl)methanamine.

Molecular Properties

• Compound Name: 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)-N,N-dimethyl-1-(3-methyltriazol-4-yl)methanamine
• PubChem CID: 118006095
• Molecular Formula: C31H30ClF3N6O
• Molecular Weight: 595.07 g/mol
• Exact Mass: 594.21
• IUPAC Name: 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)-N,N-dimethyl-1-(3-methyltriazol-4-yl)methanamine
• SMILES: COc1nc2ccc(C(c3ccc(C)nc3C)(c3cnnn3C)N(C)C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C31H30ClF3N6O/c1-18-7-13-25(19(2)37-18)30(40(3)4,27-17-36-39-41(27)5)22-12-14-26-23(16-22)28(32)24(29(38-26)42-6)15-20-8-10-21(11-9-20)31(33,34)35/h7-14,16-17H,15H2,1-6H3
• InChIKey: VHSWEHQDZGVOHW-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 68.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.07
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)-N,N-dimethyl-1-(3-methyltriazol-4-yl)methanamine?

The IUPAC name of 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)-N,N-dimethyl-1-(3-methyltriazol-4-yl)methanamine (CID 118006095) is 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)-N,N-dimethyl-1-(3-methyltriazol-4-yl)methanamine.

What is the SMILES notation for 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)-N,N-dimethyl-1-(3-methyltriazol-4-yl)methanamine?

The canonical SMILES for 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)-N,N-dimethyl-1-(3-methyltriazol-4-yl)methanamine is COc1nc2ccc(C(c3ccc(C)nc3C)(c3cnnn3C)N(C)C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)-N,N-dimethyl-1-(3-methyltriazol-4-yl)methanamine?

The InChIKey is VHSWEHQDZGVOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF3N6O/c1-18-7-13-25(19(2)37-18)30(40(3)4,27-17-36-39-41(27)5)22-12-14-26-23(16-22)28(32)24(29(38-26)42-6)15-20-8-10-21(11-9-20)31(33,34)35/h7-14,16-17H,15H2,1-6H3.

What are the key properties of 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)-N,N-dimethyl-1-(3-methyltriazol-4-yl)methanamine?

1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)-N,N-dimethyl-1-(3-methyltriazol-4-yl)methanamine has a molecular weight of 595.07 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)-N,N-dimethyl-1-(3-methyltriazol-4-yl)methanamine is sourced from PubChem (CID 118006095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).