N-ethyl-2-[1-[3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide

C36H36F3N3O3S — CID 59208662

IUPACN-ethyl-2-[1-[3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide
SMILESCCN(C(=O)c1csc(C2CCN(C(=O)c3cccc(C)c3-c3ccc(CC(F)(F)F)cc3)CC2)n1)C(C)C(=O)c1ccccc1
InChIInChI=1S/C36H36F3N3O3S/c1-4-42(24(3)32(43)27-10-6-5-7-11-27)35(45)30-22-46-33(40-30)28-17-19-41(20-18-28)34(44)29-12-8-9-23(2)31(29)26-15-13-25(14-16-26)21-36(37,38)39/h5-16,22,24,28H,4,17-21H2,1-3H3
InChIKeyDVPKCKHQWPDBGR-UHFFFAOYSA-N
MW647.76 g/mol
LogP7.98
Rot. Bonds9

About N-ethyl-2-[1-[3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide

N-ethyl-2-[1-[3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 59208662) has the molecular formula C36H36F3N3O3S and a molecular weight of 647.76 g/mol. Its IUPAC name is N-ethyl-2-[1-[3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-2-[1-[3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID59208662
Molecular FormulaC36H36F3N3O3S
Molecular Weight647.76 g/mol
Exact Mass647.24
IUPAC NameN-ethyl-2-[1-[3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide
SMILESCCN(C(=O)c1csc(C2CCN(C(=O)c3cccc(C)c3-c3ccc(CC(F)(F)F)cc3)CC2)n1)C(C)C(=O)c1ccccc1
InChIInChI=1S/C36H36F3N3O3S/c1-4-42(24(3)32(43)27-10-6-5-7-11-27)35(45)30-22-46-33(40-30)28-17-19-41(20-18-28)34(44)29-12-8-9-23(2)31(29)26-15-13-25(14-16-26)21-36(37,38)39/h5-16,22,24,28H,4,17-21H2,1-3H3
InChIKeyDVPKCKHQWPDBGR-UHFFFAOYSA-N
XLogP7.98
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.76
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-ethyl-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide
CID 4684482
1-[2-[1-[3-methyl-2-[4-(trifluoromethoxy)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]ethanone
CID 142983084
N-benzyl-N-ethyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 4584974
N-methyl-N-propan-2-yl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208917
N,N-bis(prop-2-enyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209498
N-benzyl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208888
[4-[4-[4-(1-phenylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 59208811
2-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 68991016
methyl 2-[[2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
CID 70908026
N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 5100531
N-(4-hydroxyphenyl)-N-methyl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59210258
N-methyl-N-prop-2-ynyl-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3824098

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[1-[3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-ethyl-2-[1-[3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide (CID 59208662) is N-ethyl-2-[1-[3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-ethyl-2-[1-[3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-ethyl-2-[1-[3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide is CCN(C(=O)c1csc(C2CCN(C(=O)c3cccc(C)c3-c3ccc(CC(F)(F)F)cc3)CC2)n1)C(C)C(=O)c1ccccc1.
What is the InChIKey of N-ethyl-2-[1-[3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is DVPKCKHQWPDBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N3O3S/c1-4-42(24(3)32(43)27-10-6-5-7-11-27)35(45)30-22-46-33(40-30)28-17-19-41(20-18-28)34(44)29-12-8-9-23(2)31(29)26-15-13-25(14-16-26)21-36(37,38)39/h5-16,22,24,28H,4,17-21H2,1-3H3.
What are the key properties of N-ethyl-2-[1-[3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide?
N-ethyl-2-[1-[3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 647.76 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[1-[3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59208662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).