1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one

C33H34ClF2N3O3S — CID 158742009

About 1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one

1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one (PubChem CID 158742009) has the molecular formula C33H34ClF2N3O3S and a molecular weight of 626.17 g/mol. Its IUPAC name is 1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one
• PubChem CID: 158742009
• Molecular Formula: C33H34ClF2N3O3S
• Molecular Weight: 626.17 g/mol
• Exact Mass: 625.20
• IUPAC Name: 1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one
• SMILES: CCOc1ccc(Cl)cc1-n1c(CC(C)C)c(C(=O)N2CCCCC2)cc(-c2nc(-c3ccc(C(F)F)cc3)cs2)c1=O
• InChI: InChI=1S/C33H34ClF2N3O3S/c1-4-42-29-13-12-23(34)17-28(29)39-27(16-20(2)3)24(32(40)38-14-6-5-7-15-38)18-25(33(39)41)31-37-26(19-43-31)21-8-10-22(11-9-21)30(35)36/h8-13,17-20,30H,4-7,14-16H2,1-3H3
• InChIKey: IMKJCIPMZLSZAU-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.17
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one?

The IUPAC name of 1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one (CID 158742009) is 1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one.

What is the SMILES notation for 1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one?

The canonical SMILES for 1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one is CCOc1ccc(Cl)cc1-n1c(CC(C)C)c(C(=O)N2CCCCC2)cc(-c2nc(-c3ccc(C(F)F)cc3)cs2)c1=O.

What is the InChIKey of 1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one?

The InChIKey is IMKJCIPMZLSZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF2N3O3S/c1-4-42-29-13-12-23(34)17-28(29)39-27(16-20(2)3)24(32(40)38-14-6-5-7-15-38)18-25(33(39)41)31-37-26(19-43-31)21-8-10-22(11-9-21)30(35)36/h8-13,17-20,30H,4-7,14-16H2,1-3H3.

What are the key properties of 1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one?

1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one has a molecular weight of 626.17 g/mol, XLogP of 8.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)pyridin-2-one is sourced from PubChem (CID 158742009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).