(3R)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-ethylsulfonylpiperidine-3-carboxamide

C16H22F2N2O4S — CID 97029900

IUPAC(3R)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@@H](C(=O)NC[C@H](O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H22F2N2O4S/c1-2-25(23,24)20-7-3-4-12(10-20)16(22)19-9-15(21)11-5-6-13(17)14(18)8-11/h5-6,8,12,15,21H,2-4,7,9-10H2,1H3,(H,19,22)/t12-,15+/m1/s1
InChIKeyJARRQWYKPSOLOJ-DOMZBBRYSA-N
MW376.43 g/mol
LogP1.18
Rot. Bonds6

About (3R)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-ethylsulfonylpiperidine-3-carboxamide

(3R)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-ethylsulfonylpiperidine-3-carboxamide (PubChem CID 97029900) has the molecular formula C16H22F2N2O4S and a molecular weight of 376.43 g/mol. Its IUPAC name is (3R)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-ethylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-ethylsulfonylpiperidine-3-carboxamide
PubChem CID97029900
Molecular FormulaC16H22F2N2O4S
Molecular Weight376.43 g/mol
Exact Mass376.13
IUPAC Name(3R)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@@H](C(=O)NC[C@H](O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H22F2N2O4S/c1-2-25(23,24)20-7-3-4-12(10-20)16(22)19-9-15(21)11-5-6-13(17)14(18)8-11/h5-6,8,12,15,21H,2-4,7,9-10H2,1H3,(H,19,22)/t12-,15+/m1/s1
InChIKeyJARRQWYKPSOLOJ-DOMZBBRYSA-N
XLogP1.18
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 38504692
(3S)-1-ethylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94785162
N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]cyclopropanecarboxamide
CID 82116875
(3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447116
1-[(4-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 53289476
1-ethylsulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 47001087
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641651
(3R)-N-[(2R)-2-phenylpropyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 98679681
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641650
(3S)-1-ethylsulfonyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-3-carboxamide
CID 95875421
(3R)-1-ethylsulfonyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-3-carboxamide
CID 95875422
1-[(4-chlorophenyl)methylsulfonyl]-N-(3,4-difluorophenyl)piperidine-3-carboxamide
CID 50810945

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-ethylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-ethylsulfonylpiperidine-3-carboxamide (CID 97029900) is (3R)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-ethylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-ethylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-ethylsulfonylpiperidine-3-carboxamide is CCS(=O)(=O)N1CCC[C@@H](C(=O)NC[C@H](O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of (3R)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-ethylsulfonylpiperidine-3-carboxamide?
The InChIKey is JARRQWYKPSOLOJ-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H22F2N2O4S/c1-2-25(23,24)20-7-3-4-12(10-20)16(22)19-9-15(21)11-5-6-13(17)14(18)8-11/h5-6,8,12,15,21H,2-4,7,9-10H2,1H3,(H,19,22)/t12-,15+/m1/s1.
What are the key properties of (3R)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-ethylsulfonylpiperidine-3-carboxamide?
(3R)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-ethylsulfonylpiperidine-3-carboxamide has a molecular weight of 376.43 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-ethylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 97029900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).