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

C34H36ClF2N3O3S — CID 158974654

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

1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[(3R)-3-methylpiperidine-1-carbonyl]-6-(2-methylpropyl)pyridin-2-one (PubChem CID 158974654) has the molecular formula C34H36ClF2N3O3S and a molecular weight of 640.20 g/mol. Its IUPAC name is 1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[(3R)-3-methylpiperidine-1-carbonyl]-6-(2-methylpropyl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[(3R)-3-methylpiperidine-1-carbonyl]-6-(2-methylpropyl)pyridin-2-one
• PubChem CID: 158974654
• Molecular Formula: C34H36ClF2N3O3S
• Molecular Weight: 640.20 g/mol
• Exact Mass: 639.21
• IUPAC Name: 1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[(3R)-3-methylpiperidine-1-carbonyl]-6-(2-methylpropyl)pyridin-2-one
• SMILES: CCOc1ccc(Cl)cc1-n1c(CC(C)C)c(C(=O)N2CCC[C@@H](C)C2)cc(-c2nc(-c3ccc(C(F)F)cc3)cs2)c1=O
• InChI: InChI=1S/C34H36ClF2N3O3S/c1-5-43-30-13-12-24(35)16-29(30)40-28(15-20(2)3)25(33(41)39-14-6-7-21(4)18-39)17-26(34(40)42)32-38-27(19-44-32)22-8-10-23(11-9-22)31(36)37/h8-13,16-17,19-21,31H,5-7,14-15,18H2,1-4H3/t21-/m1/s1
• InChIKey: JOFVQQMVLMAYMW-OAQYLSRUSA-N
• XLogP: 8.69
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.20
LogP ≤ 5	8.69
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]-5-[(3R)-3-methylpiperidine-1-carbonyl]-6-(2-methylpropyl)pyridin-2-one?

The IUPAC name of 1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[(3R)-3-methylpiperidine-1-carbonyl]-6-(2-methylpropyl)pyridin-2-one (CID 158974654) is 1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[(3R)-3-methylpiperidine-1-carbonyl]-6-(2-methylpropyl)pyridin-2-one.

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

The canonical SMILES for 1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[(3R)-3-methylpiperidine-1-carbonyl]-6-(2-methylpropyl)pyridin-2-one is CCOc1ccc(Cl)cc1-n1c(CC(C)C)c(C(=O)N2CCC[C@@H](C)C2)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]-5-[(3R)-3-methylpiperidine-1-carbonyl]-6-(2-methylpropyl)pyridin-2-one?

The InChIKey is JOFVQQMVLMAYMW-OAQYLSRUSA-N. The full InChI is InChI=1S/C34H36ClF2N3O3S/c1-5-43-30-13-12-24(35)16-29(30)40-28(15-20(2)3)25(33(41)39-14-6-7-21(4)18-39)17-26(34(40)42)32-38-27(19-44-32)22-8-10-23(11-9-22)31(36)37/h8-13,16-17,19-21,31H,5-7,14-15,18H2,1-4H3/t21-/m1/s1.

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

1-(5-chloro-2-ethoxyphenyl)-3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[(3R)-3-methylpiperidine-1-carbonyl]-6-(2-methylpropyl)pyridin-2-one has a molecular weight of 640.20 g/mol, XLogP of 8.69, 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]-5-[(3R)-3-methylpiperidine-1-carbonyl]-6-(2-methylpropyl)pyridin-2-one is sourced from PubChem (CID 158974654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).