2-[4-(4-fluorocyclohexyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-N-phenylacetamide

C25H27F4N3O3S — CID 142174453

IUPAC2-[4-(4-fluorocyclohexyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-N-phenylacetamide
SMILESCS(=O)(=O)c1ccc(C2=NN(CC(=O)Nc3ccccc3)C(C(F)(F)F)C2C2CCC(F)CC2)cc1
InChIInChI=1S/C25H27F4N3O3S/c1-36(34,35)20-13-9-17(10-14-20)23-22(16-7-11-18(26)12-8-16)24(25(27,28)29)32(31-23)15-21(33)30-19-5-3-2-4-6-19/h2-6,9-10,13-14,16,18,22,24H,7-8,11-12,15H2,1H3,(H,30,33)
InChIKeyWFMVTNXKAGPFFF-UHFFFAOYSA-N
MW525.57 g/mol
LogP4.82
Rot. Bonds6

About 2-[4-(4-fluorocyclohexyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-N-phenylacetamide

2-[4-(4-fluorocyclohexyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-N-phenylacetamide (PubChem CID 142174453) has the molecular formula C25H27F4N3O3S and a molecular weight of 525.57 g/mol. Its IUPAC name is 2-[4-(4-fluorocyclohexyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-(4-fluorocyclohexyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-N-phenylacetamide
PubChem CID142174453
Molecular FormulaC25H27F4N3O3S
Molecular Weight525.57 g/mol
Exact Mass525.17
IUPAC Name2-[4-(4-fluorocyclohexyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-N-phenylacetamide
SMILESCS(=O)(=O)c1ccc(C2=NN(CC(=O)Nc3ccccc3)C(C(F)(F)F)C2C2CCC(F)CC2)cc1
InChIInChI=1S/C25H27F4N3O3S/c1-36(34,35)20-13-9-17(10-14-20)23-22(16-7-11-18(26)12-8-16)24(25(27,28)29)32(31-23)15-21(33)30-19-5-3-2-4-6-19/h2-6,9-10,13-14,16,18,22,24H,7-8,11-12,15H2,1H3,(H,30,33)
InChIKeyWFMVTNXKAGPFFF-UHFFFAOYSA-N
XLogP4.82
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide
CID 19355315
2-[3-(4-methylsulfonylphenyl)-4-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide
CID 19355366
2-[5-[difluoro(phosphanyl)methyl]-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-phenylacetamide
CID 142190541
N-(4-methylsulfonylphenyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 55601214
2-[4-methyl-3-(4-methylphenyl)sulfonyl-8-phenyl-4H-pyrazolo[5,1-c][1,2,4]triazin-1-yl]-N-phenylacetamide
CID 134717333
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide
CID 16577327
3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 71408472
2-(4-methyl-2,6-dioxopiperidin-1-yl)-N-(4-methylsulfonylphenyl)acetamide
CID 75392488
N-phenyl-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 9393646
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 2975834
2-(4-hydroxypiperidin-1-yl)-N-phenylacetamide
CID 39902294
N-(4-methylsulfonylphenyl)-2-[1-[2-(N-(1-methylsulfonylpiperidin-4-yl)anilino)ethyl]piperidin-4-yl]acetamide
CID 42643608

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorocyclohexyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-(4-fluorocyclohexyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-N-phenylacetamide (CID 142174453) is 2-[4-(4-fluorocyclohexyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-(4-fluorocyclohexyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-(4-fluorocyclohexyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-N-phenylacetamide is CS(=O)(=O)c1ccc(C2=NN(CC(=O)Nc3ccccc3)C(C(F)(F)F)C2C2CCC(F)CC2)cc1.
What is the InChIKey of 2-[4-(4-fluorocyclohexyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-N-phenylacetamide?
The InChIKey is WFMVTNXKAGPFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O3S/c1-36(34,35)20-13-9-17(10-14-20)23-22(16-7-11-18(26)12-8-16)24(25(27,28)29)32(31-23)15-21(33)30-19-5-3-2-4-6-19/h2-6,9-10,13-14,16,18,22,24H,7-8,11-12,15H2,1H3,(H,30,33).
What are the key properties of 2-[4-(4-fluorocyclohexyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-N-phenylacetamide?
2-[4-(4-fluorocyclohexyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-N-phenylacetamide has a molecular weight of 525.57 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorocyclohexyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 142174453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).