2-(2,6-dimethylphenyl)sulfanyl-N-[1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide

C26H27F3N4O2S — CID 171685806

IUPAC2-(2,6-dimethylphenyl)sulfanyl-N-[1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide
SMILESCc1cccc(C)c1SCC(=O)Nc1cnn(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C26H27F3N4O2S/c1-17-4-3-5-18(2)24(17)36-16-23(34)31-21-14-30-33(15-21)22-10-12-32(13-11-22)25(35)19-6-8-20(9-7-19)26(27,28)29/h3-9,14-15,22H,10-13,16H2,1-2H3,(H,31,34)
InChIKeyJCMSQXHEUDAZPD-UHFFFAOYSA-N
MW516.59 g/mol
LogP5.73
Rot. Bonds6

About 2-(2,6-dimethylphenyl)sulfanyl-N-[1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide

2-(2,6-dimethylphenyl)sulfanyl-N-[1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide (PubChem CID 171685806) has the molecular formula C26H27F3N4O2S and a molecular weight of 516.59 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)sulfanyl-N-[1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)sulfanyl-N-[1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide
PubChem CID171685806
Molecular FormulaC26H27F3N4O2S
Molecular Weight516.59 g/mol
Exact Mass516.18
IUPAC Name2-(2,6-dimethylphenyl)sulfanyl-N-[1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide
SMILESCc1cccc(C)c1SCC(=O)Nc1cnn(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C26H27F3N4O2S/c1-17-4-3-5-18(2)24(17)36-16-23(34)31-21-14-30-33(15-21)22-10-12-32(13-11-22)25(35)19-6-8-20(9-7-19)26(27,28)29/h3-9,14-15,22H,10-13,16H2,1-2H3,(H,31,34)
InChIKeyJCMSQXHEUDAZPD-UHFFFAOYSA-N
XLogP5.73
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyrazol-4-yl]-4-[4-(trifluoromethyl)phenyl]butanamide
CID 171681199
2-(4-fluoro-2-methoxyphenyl)-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide
CID 171683606
[4-(triazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 121164835
2-[4-(4-methylpiperidine-1-carbonyl)anilino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54830576
2-(4-chloro-3-fluorophenyl)-N-[1-[1-(4-phenoxybenzoyl)piperidin-4-yl]pyrazol-4-yl]acetamide
CID 171684901
N-[(2-methylphenyl)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 26114390
6-methoxy-N-[1-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]pyrazol-4-yl]-1H-indole-2-carboxamide
CID 171681122
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63248675
N-[4-(morpholine-4-carbonyl)phenyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 54833392
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]propyl methanesulfonate
CID 87994851
2-[4-(azepane-1-carbonyl)anilino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54834910

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)sulfanyl-N-[1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide?
The IUPAC name of 2-(2,6-dimethylphenyl)sulfanyl-N-[1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide (CID 171685806) is 2-(2,6-dimethylphenyl)sulfanyl-N-[1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-(2,6-dimethylphenyl)sulfanyl-N-[1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide?
The canonical SMILES for 2-(2,6-dimethylphenyl)sulfanyl-N-[1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide is Cc1cccc(C)c1SCC(=O)Nc1cnn(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 2-(2,6-dimethylphenyl)sulfanyl-N-[1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide?
The InChIKey is JCMSQXHEUDAZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2S/c1-17-4-3-5-18(2)24(17)36-16-23(34)31-21-14-30-33(15-21)22-10-12-32(13-11-22)25(35)19-6-8-20(9-7-19)26(27,28)29/h3-9,14-15,22H,10-13,16H2,1-2H3,(H,31,34).
What are the key properties of 2-(2,6-dimethylphenyl)sulfanyl-N-[1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide?
2-(2,6-dimethylphenyl)sulfanyl-N-[1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide has a molecular weight of 516.59 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)sulfanyl-N-[1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 171685806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).