2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide

C31H29F3N4O2S — CID 71026134

IUPAC2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1-c1ccc(CC(F)(F)F)cc1)c1csc(C2CCN(C(=O)CCc3cccnc3)CC2)n1
InChIInChI=1S/C31H29F3N4O2S/c32-31(33,34)18-21-7-10-23(11-8-21)25-5-1-2-6-26(25)36-29(40)27-20-41-30(37-27)24-13-16-38(17-14-24)28(39)12-9-22-4-3-15-35-19-22/h1-8,10-11,15,19-20,24H,9,12-14,16-18H2,(H,36,40)
InChIKeyJERVONYKCVDBPY-UHFFFAOYSA-N
MW578.66 g/mol
LogP6.90
Rot. Bonds8

About 2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide

2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 71026134) has the molecular formula C31H29F3N4O2S and a molecular weight of 578.66 g/mol. Its IUPAC name is 2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID71026134
Molecular FormulaC31H29F3N4O2S
Molecular Weight578.66 g/mol
Exact Mass578.20
IUPAC Name2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1-c1ccc(CC(F)(F)F)cc1)c1csc(C2CCN(C(=O)CCc3cccnc3)CC2)n1
InChIInChI=1S/C31H29F3N4O2S/c32-31(33,34)18-21-7-10-23(11-8-21)25-5-1-2-6-26(25)36-29(40)27-20-41-30(37-27)24-13-16-38(17-14-24)28(39)12-9-22-4-3-15-35-19-22/h1-8,10-11,15,19-20,24H,9,12-14,16-18H2,(H,36,40)
InChIKeyJERVONYKCVDBPY-UHFFFAOYSA-N
XLogP6.90
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142983250
2-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 71026014
2-[1-(4-oxohexanoyl)piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 71026081
2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208978
N-[2-(4-chlorophenyl)phenyl]-2-[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209105
N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142982584
2-[1-[2-methyl-2-(methyldisulfanyl)propyl]piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 89373735
N-[2-(4-ethylphenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209045
N-[2-(4-ethylphenyl)phenyl]-2-[1-(2-ethylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209367
2-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-[2-(4-methylphenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209017
N-[2-(4-fluorophenyl)phenyl]-2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209865
N-[2-(4-fluorophenyl)phenyl]-2-(1-pent-4-enoylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209028

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide (CID 71026134) is 2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1-c1ccc(CC(F)(F)F)cc1)c1csc(C2CCN(C(=O)CCc3cccnc3)CC2)n1.
What is the InChIKey of 2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JERVONYKCVDBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O2S/c32-31(33,34)18-21-7-10-23(11-8-21)25-5-1-2-6-26(25)36-29(40)27-20-41-30(37-27)24-13-16-38(17-14-24)28(39)12-9-22-4-3-15-35-19-22/h1-8,10-11,15,19-20,24H,9,12-14,16-18H2,(H,36,40).
What are the key properties of 2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 578.66 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-[4-(2,2,2-trifluoroethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71026134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).