(2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide

C21H23F3N2O5S — CID 51001414

IUPAC(2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)C[C@@H]2CO)cc1
InChIInChI=1S/C21H23F3N2O5S/c1-14-2-8-19(9-3-14)32(29,30)26-11-10-15(12-17(26)13-27)20(28)25-16-4-6-18(7-5-16)31-21(22,23)24/h2-9,15,17,27H,10-13H2,1H3,(H,25,28)/t15-,17-/m1/s1
InChIKeyCCHYTICSQJLPDP-NVXWUHKLSA-N
MW472.49 g/mol
LogP3.29
Rot. Bonds6

About (2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide

(2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (PubChem CID 51001414) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is (2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name(2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
PubChem CID51001414
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC Name(2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)C[C@@H]2CO)cc1
InChIInChI=1S/C21H23F3N2O5S/c1-14-2-8-19(9-3-14)32(29,30)26-11-10-15(12-17(26)13-27)20(28)25-16-4-6-18(7-5-16)31-21(22,23)24/h2-9,15,17,27H,10-13H2,1H3,(H,25,28)/t15-,17-/m1/s1
InChIKeyCCHYTICSQJLPDP-NVXWUHKLSA-N
XLogP3.29
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(benzenesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-2-carboxamide
CID 2648500
1-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 123293205
ethyl 4-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidine-1-carboxylate
CID 26289068
1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
CID 58235347
(2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 134859032
4-methyl-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 51001229
1-[(2R,4R)-1-(2-chlorophenyl)sulfonyl-2-(hydroxymethyl)piperidin-4-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 58190429
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7957178
1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea
CID 7286214
(2S)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-2-carboxamide
CID 92887637
(2S)-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8744138

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The IUPAC name of (2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (CID 51001414) is (2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for (2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The canonical SMILES for (2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CC[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)C[C@@H]2CO)cc1.
What is the InChIKey of (2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The InChIKey is CCHYTICSQJLPDP-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H23F3N2O5S/c1-14-2-8-19(9-3-14)32(29,30)26-11-10-15(12-17(26)13-27)20(28)25-16-4-6-18(7-5-16)31-21(22,23)24/h2-9,15,17,27H,10-13H2,1H3,(H,25,28)/t15-,17-/m1/s1.
What are the key properties of (2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
(2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide has a molecular weight of 472.49 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 51001414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).