4-methyl-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide

C21H23F3N2O4S — CID 51001229

IUPAC4-methyl-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C)(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H23F3N2O4S/c1-15-3-9-18(10-4-15)31(28,29)26-13-11-20(2,12-14-26)19(27)25-16-5-7-17(8-6-16)30-21(22,23)24/h3-10H,11-14H2,1-2H3,(H,25,27)
InChIKeyIZTHIHYWBXGCGU-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.32
Rot. Bonds5

About 4-methyl-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide

4-methyl-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (PubChem CID 51001229) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is 4-methyl-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-methyl-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
PubChem CID51001229
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC Name4-methyl-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C)(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H23F3N2O4S/c1-15-3-9-18(10-4-15)31(28,29)26-13-11-20(2,12-14-26)19(27)25-16-5-7-17(8-6-16)30-21(22,23)24/h3-10H,11-14H2,1-2H3,(H,25,27)
InChIKeyIZTHIHYWBXGCGU-UHFFFAOYSA-N
XLogP4.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-(4-methylphenyl)sulfonyl-N-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]piperidine-4-carboxamide
CID 51001411
1-(2-chlorophenyl)sulfonyl-4-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 51001653
1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
CID 58235347
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 27508693
N-(4-hydroxyphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 34697895
2,2-difluoro-6-[4-(trifluoromethoxy)phenyl]sulfonyl-6-azaspiro[2.5]octane
CID 131703378
1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
CID 87275451
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate
CID 16526287
(2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 51001414
N-(2,4-dimethylphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 24506996
1-(benzenesulfonyl)-4-(hydroxymethyl)-N-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]piperidine-4-carboxamide
CID 70657784
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The IUPAC name of 4-methyl-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (CID 51001229) is 4-methyl-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-methyl-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 4-methyl-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C)(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 4-methyl-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The InChIKey is IZTHIHYWBXGCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-15-3-9-18(10-4-15)31(28,29)26-13-11-20(2,12-14-26)19(27)25-16-5-7-17(8-6-16)30-21(22,23)24/h3-10H,11-14H2,1-2H3,(H,25,27).
What are the key properties of 4-methyl-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
4-methyl-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide has a molecular weight of 456.49 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 51001229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).