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

C31H29ClF3N5O3S — CID 154976889

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

1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one (PubChem CID 154976889) has the molecular formula C31H29ClF3N5O3S and a molecular weight of 644.12 g/mol. Its IUPAC name is 1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one
• PubChem CID: 154976889
• Molecular Formula: C31H29ClF3N5O3S
• Molecular Weight: 644.12 g/mol
• Exact Mass: 643.16
• IUPAC Name: 1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)-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)N3CCNCC3)cc(-c3nc(-c4ccc(C(F)(F)F)nc4)cs3)c2=O)c1
• InChI: InChI=1S/C31H29ClF3N5O3S/c1-4-43-20-6-7-23(32)26(14-20)40-25(13-18(2)3)21(29(41)39-11-9-36-10-12-39)15-22(30(40)42)28-38-24(17-44-28)19-5-8-27(37-16-19)31(33,34)35/h5-8,13-17,36H,4,9-12H2,1-3H3
• InChIKey: VDOUZSUDROECKV-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.12
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one (CID 154976889) is 1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)-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)-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one?

The canonical SMILES for 1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)-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)N3CCNCC3)cc(-c3nc(-c4ccc(C(F)(F)F)nc4)cs3)c2=O)c1.

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

The InChIKey is VDOUZSUDROECKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N5O3S/c1-4-43-20-6-7-23(32)26(14-20)40-25(13-18(2)3)21(29(41)39-11-9-36-10-12-39)15-22(30(40)42)28-38-24(17-44-28)19-5-8-27(37-16-19)31(33,34)35/h5-8,13-17,36H,4,9-12H2,1-3H3.

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

1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one has a molecular weight of 644.12 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperazine-1-carbonyl)-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridin-2-one is sourced from PubChem (CID 154976889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).