1-[[3-[[4-(2-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

C27H20ClF3N4O3S — CID 67078057

About 1-[[3-[[4-(2-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

1-[[3-[[4-(2-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 67078057) has the molecular formula C27H20ClF3N4O3S and a molecular weight of 573.00 g/mol. Its IUPAC name is 1-[[3-[[4-(2-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-[[3-[[4-(2-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
• PubChem CID: 67078057
• Molecular Formula: C27H20ClF3N4O3S
• Molecular Weight: 573.00 g/mol
• Exact Mass: 572.09
• IUPAC Name: 1-[[3-[[4-(2-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
• SMILES: COc1ccnc(Cn2cccc(C(F)(F)F)c2=O)c1COc1cccc2c(-c3csc(Cl)n3)cc(C)nc12
• InChI: InChI=1S/C27H20ClF3N4O3S/c1-15-11-17(21-14-39-26(28)34-21)16-5-3-7-23(24(16)33-15)38-13-18-20(32-9-8-22(18)37-2)12-35-10-4-6-19(25(35)36)27(29,30)31/h3-11,14H,12-13H2,1-2H3
• InChIKey: SANISQXEPODVNU-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 79.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.00
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4-(2-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

The IUPAC name of 1-[[3-[[4-(2-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (CID 67078057) is 1-[[3-[[4-(2-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

What is the SMILES notation for 1-[[3-[[4-(2-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

The canonical SMILES for 1-[[3-[[4-(2-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is COc1ccnc(Cn2cccc(C(F)(F)F)c2=O)c1COc1cccc2c(-c3csc(Cl)n3)cc(C)nc12.

What is the InChIKey of 1-[[3-[[4-(2-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

The InChIKey is SANISQXEPODVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N4O3S/c1-15-11-17(21-14-39-26(28)34-21)16-5-3-7-23(24(16)33-15)38-13-18-20(32-9-8-22(18)37-2)12-35-10-4-6-19(25(35)36)27(29,30)31/h3-11,14H,12-13H2,1-2H3.

What are the key properties of 1-[[3-[[4-(2-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

1-[[3-[[4-(2-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 573.00 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[4-(2-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 67078057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).