2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide

C32H28F5N3O3S — CID 142982842

IUPAC2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(F)(F)c1ccc(-c2ccccc2C(=O)N2CCC(c3nc(C(=O)NCc4ccc(OC(F)(F)F)cc4)cs3)CC2)cc1
InChIInChI=1S/C32H28F5N3O3S/c1-31(33,34)23-10-8-21(9-11-23)25-4-2-3-5-26(25)30(42)40-16-14-22(15-17-40)29-39-27(19-44-29)28(41)38-18-20-6-12-24(13-7-20)43-32(35,36)37/h2-13,19,22H,14-18H2,1H3,(H,38,41)
InChIKeyTYGJCZMZGGLUOZ-UHFFFAOYSA-N
MW629.65 g/mol
LogP7.77
Rot. Bonds8

About 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide

2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 142982842) has the molecular formula C32H28F5N3O3S and a molecular weight of 629.65 g/mol. Its IUPAC name is 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID142982842
Molecular FormulaC32H28F5N3O3S
Molecular Weight629.65 g/mol
Exact Mass629.18
IUPAC Name2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(F)(F)c1ccc(-c2ccccc2C(=O)N2CCC(c3nc(C(=O)NCc4ccc(OC(F)(F)F)cc4)cs3)CC2)cc1
InChIInChI=1S/C32H28F5N3O3S/c1-31(33,34)23-10-8-21(9-11-23)25-4-2-3-5-26(25)30(42)40-16-14-22(15-17-40)29-39-27(19-44-29)28(41)38-18-20-6-12-24(13-7-20)43-32(35,36)37/h2-13,19,22H,14-18H2,1H3,(H,38,41)
InChIKeyTYGJCZMZGGLUOZ-UHFFFAOYSA-N
XLogP7.77
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.65
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208888
2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[(E)-2,2-difluoropent-3-enyl]-1,3-thiazole-4-carboxamide
CID 142983171
2-[1-[2-[4-(2-fluoropropan-2-yl)phenyl]benzoyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 142982617
N-[(1-benzylcyclopentyl)methyl]-2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 162580523
2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[3-(2-methoxyphenyl)propyl]-1,3-thiazole-4-carboxamide
CID 142983022
N-(2-pyrrolidin-1-ylethyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209026
methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
CID 70908026
[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 59208771
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3798796
N-(4-hydroxy-2,3-dimethylphenyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208960
N,N-bis(prop-2-enyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209498
N-methyl-N-propan-2-yl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208917

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 142982842) is 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide is CC(F)(F)c1ccc(-c2ccccc2C(=O)N2CCC(c3nc(C(=O)NCc4ccc(OC(F)(F)F)cc4)cs3)CC2)cc1.
What is the InChIKey of 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is TYGJCZMZGGLUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F5N3O3S/c1-31(33,34)23-10-8-21(9-11-23)25-4-2-3-5-26(25)30(42)40-16-14-22(15-17-40)29-39-27(19-44-29)28(41)38-18-20-6-12-24(13-7-20)43-32(35,36)37/h2-13,19,22H,14-18H2,1H3,(H,38,41).
What are the key properties of 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?
2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 629.65 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 142982842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).