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

C33H33ClF3N3O3S — CID 161064087

IUPAC1-(5-chloro-2-ethoxyphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one
SMILESCCOc1ccc(Cl)cc1-n1c(CC(C)C)c(C(=O)N2CCCCC2)cc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)c1=O
InChIInChI=1S/C33H33ClF3N3O3S/c1-4-43-29-13-12-23(34)17-28(29)40-27(16-20(2)3)24(31(41)39-14-6-5-7-15-39)18-25(32(40)42)30-38-26(19-44-30)21-8-10-22(11-9-21)33(35,36)37/h8-13,17-20H,4-7,14-16H2,1-3H3
InChIKeyUDTXULAUPOTXFC-UHFFFAOYSA-N
MW644.16 g/mol
LogP8.52
Rot. Bonds8

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

1-(5-chloro-2-ethoxyphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one (PubChem CID 161064087) has the molecular formula C33H33ClF3N3O3S and a molecular weight of 644.16 g/mol. Its IUPAC name is 1-(5-chloro-2-ethoxyphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-ethoxyphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one
PubChem CID161064087
Molecular FormulaC33H33ClF3N3O3S
Molecular Weight644.16 g/mol
Exact Mass643.19
IUPAC Name1-(5-chloro-2-ethoxyphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one
SMILESCCOc1ccc(Cl)cc1-n1c(CC(C)C)c(C(=O)N2CCCCC2)cc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)c1=O
InChIInChI=1S/C33H33ClF3N3O3S/c1-4-43-29-13-12-23(34)17-28(29)40-27(16-20(2)3)24(31(41)39-14-6-5-7-15-39)18-25(32(40)42)30-38-26(19-44-30)21-8-10-22(11-9-21)33(35,36)37/h8-13,17-20H,4-7,14-16H2,1-3H3
InChIKeyUDTXULAUPOTXFC-UHFFFAOYSA-N
XLogP8.52
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.16
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-ethoxyphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one?
The IUPAC name of 1-(5-chloro-2-ethoxyphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one (CID 161064087) is 1-(5-chloro-2-ethoxyphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one.
What is the SMILES notation for 1-(5-chloro-2-ethoxyphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one?
The canonical SMILES for 1-(5-chloro-2-ethoxyphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one is CCOc1ccc(Cl)cc1-n1c(CC(C)C)c(C(=O)N2CCCCC2)cc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)c1=O.
What is the InChIKey of 1-(5-chloro-2-ethoxyphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one?
The InChIKey is UDTXULAUPOTXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF3N3O3S/c1-4-43-29-13-12-23(34)17-28(29)40-27(16-20(2)3)24(31(41)39-14-6-5-7-15-39)18-25(32(40)42)30-38-26(19-44-30)21-8-10-22(11-9-21)33(35,36)37/h8-13,17-20H,4-7,14-16H2,1-3H3.
What are the key properties of 1-(5-chloro-2-ethoxyphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one?
1-(5-chloro-2-ethoxyphenyl)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one has a molecular weight of 644.16 g/mol, XLogP of 8.52, 8 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)-6-(2-methylpropyl)-5-(piperidine-1-carbonyl)-3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridin-2-one is sourced from PubChem (CID 161064087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).