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

C33H31ClF3N3O3S — CID 159015667

IUPAC1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one
SMILESCCOc1ccc(Cl)c(-n2c(C=C(C)C)c(C(=O)N3CCCCC3)cc(-c3nc(-c4ccc(C(F)(F)F)cc4)cs3)c2=O)c1
InChIInChI=1S/C33H31ClF3N3O3S/c1-4-43-23-12-13-26(34)29(17-23)40-28(16-20(2)3)24(31(41)39-14-6-5-7-15-39)18-25(32(40)42)30-38-27(19-44-30)21-8-10-22(11-9-21)33(35,36)37/h8-13,16-19H,4-7,14-15H2,1-3H3
InChIKeyJTBCMKUDERUQCN-UHFFFAOYSA-N
MW642.14 g/mol
LogP8.75
Rot. Bonds7

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

1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one (PubChem CID 159015667) has the molecular formula C33H31ClF3N3O3S and a molecular weight of 642.14 g/mol. Its IUPAC name is 1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one.

Molecular Properties

Compound Name1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one
PubChem CID159015667
Molecular FormulaC33H31ClF3N3O3S
Molecular Weight642.14 g/mol
Exact Mass641.17
IUPAC Name1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one
SMILESCCOc1ccc(Cl)c(-n2c(C=C(C)C)c(C(=O)N3CCCCC3)cc(-c3nc(-c4ccc(C(F)(F)F)cc4)cs3)c2=O)c1
InChIInChI=1S/C33H31ClF3N3O3S/c1-4-43-23-12-13-26(34)29(17-23)40-28(16-20(2)3)24(31(41)39-14-6-5-7-15-39)18-25(32(40)42)30-38-27(19-44-30)21-8-10-22(11-9-21)33(35,36)37/h8-13,16-19H,4-7,14-15H2,1-3H3
InChIKeyJTBCMKUDERUQCN-UHFFFAOYSA-N
XLogP8.75
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.14
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one?
The IUPAC name of 1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one (CID 159015667) is 1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-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-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one?
The canonical SMILES for 1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one is CCOc1ccc(Cl)c(-n2c(C=C(C)C)c(C(=O)N3CCCCC3)cc(-c3nc(-c4ccc(C(F)(F)F)cc4)cs3)c2=O)c1.
What is the InChIKey of 1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one?
The InChIKey is JTBCMKUDERUQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N3O3S/c1-4-43-23-12-13-26(34)29(17-23)40-28(16-20(2)3)24(31(41)39-14-6-5-7-15-39)18-25(32(40)42)30-38-27(19-44-30)21-8-10-22(11-9-21)33(35,36)37/h8-13,16-19H,4-7,14-15H2,1-3H3.
What are the key properties of 1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one?
1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one has a molecular weight of 642.14 g/mol, XLogP of 8.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-ethoxyphenyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one is sourced from PubChem (CID 159015667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).