2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

C27H28F3N3O3S — CID 3798796

IUPAC2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCC(=O)N2CCC(c3nc(C(=O)NCc4ccc(C(F)(F)F)cc4)cs3)CC2)cc1C
InChIInChI=1S/C27H28F3N3O3S/c1-17-3-8-22(13-18(17)2)36-15-24(34)33-11-9-20(10-12-33)26-32-23(16-37-26)25(35)31-14-19-4-6-21(7-5-19)27(28,29)30/h3-8,13,16,20H,9-12,14-15H2,1-2H3,(H,31,35)
InChIKeyLFGJKQTXBDTKJO-UHFFFAOYSA-N
MW531.60 g/mol
LogP5.49
Rot. Bonds7

About 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 3798796) has the molecular formula C27H28F3N3O3S and a molecular weight of 531.60 g/mol. Its IUPAC name is 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID3798796
Molecular FormulaC27H28F3N3O3S
Molecular Weight531.60 g/mol
Exact Mass531.18
IUPAC Name2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCC(=O)N2CCC(c3nc(C(=O)NCc4ccc(C(F)(F)F)cc4)cs3)CC2)cc1C
InChIInChI=1S/C27H28F3N3O3S/c1-17-3-8-22(13-18(17)2)36-15-24(34)33-11-9-20(10-12-33)26-32-23(16-37-26)25(35)31-14-19-4-6-21(7-5-19)27(28,29)30/h3-8,13,16,20H,9-12,14-15H2,1-2H3,(H,31,35)
InChIKeyLFGJKQTXBDTKJO-UHFFFAOYSA-N
XLogP5.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 5158249
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3390633
N-[(4-chloro-2-fluorophenyl)methyl]-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 4983891
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3778842
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide
CID 3827498
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide
CID 3684625
N-(2H-benzotriazol-5-yl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23994094
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide
CID 4686488
N-benzyl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208888
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidin-3-yl)-1,3-thiazole-4-carboxamide
CID 135462774
2-(3,4-dimethylphenoxy)-1-[4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 3723404
2-(3,4-dimethylphenoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 110308169

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 3798796) is 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is Cc1ccc(OCC(=O)N2CCC(c3nc(C(=O)NCc4ccc(C(F)(F)F)cc4)cs3)CC2)cc1C.
What is the InChIKey of 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is LFGJKQTXBDTKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O3S/c1-17-3-8-22(13-18(17)2)36-15-24(34)33-11-9-20(10-12-33)26-32-23(16-37-26)25(35)31-14-19-4-6-21(7-5-19)27(28,29)30/h3-8,13,16,20H,9-12,14-15H2,1-2H3,(H,31,35).
What are the key properties of 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 531.60 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3798796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).