1-methylsulfonyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]piperidine-4-carboxamide

C16H21F3N2O4S — CID 95376512

IUPAC1-methylsulfonyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NC[C@@](O)(c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C16H21F3N2O4S/c1-26(24,25)21-9-7-12(8-10-21)14(22)20-11-15(23,16(17,18)19)13-5-3-2-4-6-13/h2-6,12,23H,7-11H2,1H3,(H,20,22)/t15-/m1/s1
InChIKeyWOBLHCUTGMIMPX-OAHLLOKOSA-N
MW394.42 g/mol
LogP1.22
Rot. Bonds5

About 1-methylsulfonyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]piperidine-4-carboxamide

1-methylsulfonyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]piperidine-4-carboxamide (PubChem CID 95376512) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]piperidine-4-carboxamide
PubChem CID95376512
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Name1-methylsulfonyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NC[C@@](O)(c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C16H21F3N2O4S/c1-26(24,25)21-9-7-12(8-10-21)14(22)20-11-15(23,16(17,18)19)13-5-3-2-4-6-13/h2-6,12,23H,7-11H2,1H3,(H,20,22)/t15-/m1/s1
InChIKeyWOBLHCUTGMIMPX-OAHLLOKOSA-N
XLogP1.22
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-methylsulfonyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]piperidine-4-carboxamide with MolForge

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Related Compounds

(R)-2-((R)-3,3-Difluoro-cyclopentyl)-2-hydroxy-1-[4-(2-methylamino-ethyl)-piperidin-1-yl]-2-phenyl-ethanone
CID 44308831
(R)-2-((R)-3,3-Difluoro-cyclopentyl)-2-hydroxy-2-phenyl-N-piperidin-4-ylmethyl-acetamide
CID 44309089
(R)-2-((R)-3,3-Difluoro-cyclopentyl)-2-hydroxy-2-phenyl-N-(2-piperidin-4-yl-ethyl)-acetamide
CID 44309090
1-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-N-propylpiperidine-4-carboxamide
CID 51124189
1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N-propylpiperidine-4-carboxamide
CID 53512872
N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclobutanecarboxamide
CID 56764194
N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 56765460
N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohex-3-enecarboxamide
CID 71796702
N-(2-(2-fluorophenyl)-2-methoxypropyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 71810637
N-((1-hydroxy-2,3-dihydro-1H-inden-1-yl)methyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 71782164
N-(2-hydroxy-2-phenylpropyl)cyclohex-3-enecarboxamide
CID 71796886
N-[(S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-1-mesyl-4-piperidinecarboxamide
CID 95379448

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]piperidine-4-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]piperidine-4-carboxamide (CID 95376512) is 1-methylsulfonyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]piperidine-4-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]piperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)NC[C@@](O)(c2ccccc2)C(F)(F)F)CC1.
What is the InChIKey of 1-methylsulfonyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]piperidine-4-carboxamide?
The InChIKey is WOBLHCUTGMIMPX-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21F3N2O4S/c1-26(24,25)21-9-7-12(8-10-21)14(22)20-11-15(23,16(17,18)19)13-5-3-2-4-6-13/h2-6,12,23H,7-11H2,1H3,(H,20,22)/t15-/m1/s1.
What are the key properties of 1-methylsulfonyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]piperidine-4-carboxamide?
1-methylsulfonyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]piperidine-4-carboxamide has a molecular weight of 394.42 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]piperidine-4-carboxamide is sourced from PubChem (CID 95376512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).