1-(2-chloro-5-ethoxyphenyl)-5-[(3S)-3-methylpiperidine-1-carbonyl]-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one

C33H32ClF3N4O3S — CID 159110655

About 1-(2-chloro-5-ethoxyphenyl)-5-[(3S)-3-methylpiperidine-1-carbonyl]-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one

1-(2-chloro-5-ethoxyphenyl)-5-[(3S)-3-methylpiperidine-1-carbonyl]-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one (PubChem CID 159110655) has the molecular formula C33H32ClF3N4O3S and a molecular weight of 657.16 g/mol. Its IUPAC name is 1-(2-chloro-5-ethoxyphenyl)-5-[(3S)-3-methylpiperidine-1-carbonyl]-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-(2-chloro-5-ethoxyphenyl)-5-[(3S)-3-methylpiperidine-1-carbonyl]-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one
• PubChem CID: 159110655
• Molecular Formula: C33H32ClF3N4O3S
• Molecular Weight: 657.16 g/mol
• Exact Mass: 656.18
• IUPAC Name: 1-(2-chloro-5-ethoxyphenyl)-5-[(3S)-3-methylpiperidine-1-carbonyl]-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one
• SMILES: CCOc1ccc(Cl)c(-n2c(C=C(C)C)c(C(=O)N3CCC[C@H](C)C3)cc(-c3nc(-c4ccc(C(F)(F)F)nc4)cs3)c2=O)c1
• InChI: InChI=1S/C33H32ClF3N4O3S/c1-5-44-22-9-10-25(34)28(14-22)41-27(13-19(2)3)23(31(42)40-12-6-7-20(4)17-40)15-24(32(41)43)30-39-26(18-45-30)21-8-11-29(38-16-21)33(35,36)37/h8-11,13-16,18,20H,5-7,12,17H2,1-4H3/t20-/m0/s1
• InChIKey: KELDFNCRXLKFLW-FQEVSTJZSA-N
• XLogP: 8.39
• TPSA: 77.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.16
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-ethoxyphenyl)-5-[(3S)-3-methylpiperidine-1-carbonyl]-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one?

The IUPAC name of 1-(2-chloro-5-ethoxyphenyl)-5-[(3S)-3-methylpiperidine-1-carbonyl]-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one (CID 159110655) is 1-(2-chloro-5-ethoxyphenyl)-5-[(3S)-3-methylpiperidine-1-carbonyl]-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one.

What is the SMILES notation for 1-(2-chloro-5-ethoxyphenyl)-5-[(3S)-3-methylpiperidine-1-carbonyl]-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one?

The canonical SMILES for 1-(2-chloro-5-ethoxyphenyl)-5-[(3S)-3-methylpiperidine-1-carbonyl]-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one is CCOc1ccc(Cl)c(-n2c(C=C(C)C)c(C(=O)N3CCC[C@H](C)C3)cc(-c3nc(-c4ccc(C(F)(F)F)nc4)cs3)c2=O)c1.

What is the InChIKey of 1-(2-chloro-5-ethoxyphenyl)-5-[(3S)-3-methylpiperidine-1-carbonyl]-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one?

The InChIKey is KELDFNCRXLKFLW-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H32ClF3N4O3S/c1-5-44-22-9-10-25(34)28(14-22)41-27(13-19(2)3)23(31(42)40-12-6-7-20(4)17-40)15-24(32(41)43)30-39-26(18-45-30)21-8-11-29(38-16-21)33(35,36)37/h8-11,13-16,18,20H,5-7,12,17H2,1-4H3/t20-/m0/s1.

What are the key properties of 1-(2-chloro-5-ethoxyphenyl)-5-[(3S)-3-methylpiperidine-1-carbonyl]-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one?

1-(2-chloro-5-ethoxyphenyl)-5-[(3S)-3-methylpiperidine-1-carbonyl]-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one has a molecular weight of 657.16 g/mol, XLogP of 8.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-5-ethoxyphenyl)-5-[(3S)-3-methylpiperidine-1-carbonyl]-6-(2-methylprop-1-enyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one is sourced from PubChem (CID 159110655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).