[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol

C27H23ClF3N5O2S — CID 74221204

About [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol

[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol (PubChem CID 74221204) has the molecular formula C27H23ClF3N5O2S and a molecular weight of 574.03 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

• Compound Name: [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol
• PubChem CID: 74221204
• Molecular Formula: C27H23ClF3N5O2S
• Molecular Weight: 574.03 g/mol
• Exact Mass: 573.12
• IUPAC Name: [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol
• SMILES: COc1nc2ccc(C(O)(c3sc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C27H23ClF3N5O2S/c1-14-24(39-15(2)33-14)26(37,22-13-32-35-36(22)3)18-9-10-21-19(12-18)23(28)20(25(34-21)38-4)11-16-5-7-17(8-6-16)27(29,30)31/h5-10,12-13,37H,11H2,1-4H3
• InChIKey: XWZQGKUMJPPPFZ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.03
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol?

The IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol (CID 74221204) is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol.

What is the SMILES notation for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol?

The canonical SMILES for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3sc(C)nc3C)c3cnnn3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol?

The InChIKey is XWZQGKUMJPPPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N5O2S/c1-14-24(39-15(2)33-14)26(37,22-13-32-35-36(22)3)18-9-10-21-19(12-18)23(28)20(25(34-21)38-4)11-16-5-7-17(8-6-16)27(29,30)31/h5-10,12-13,37H,11H2,1-4H3.

What are the key properties of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol?

[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 574.03 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 74221204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).