4-(difluoromethyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperidine-1-carboxamide

C13H23F2N3O3S — CID 127651099

IUPAC4-(difluoromethyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperidine-1-carboxamide
SMILESCS(=O)(=O)N1CCC[C@@H]1CNC(=O)N1CCC(C(F)F)CC1
InChIInChI=1S/C13H23F2N3O3S/c1-22(20,21)18-6-2-3-11(18)9-16-13(19)17-7-4-10(5-8-17)12(14)15/h10-12H,2-9H2,1H3,(H,16,19)/t11-/m1/s1
InChIKeyPDVLOOQWQKKNAB-LLVKDONJSA-N
MW339.41 g/mol
LogP1.10
Rot. Bonds4

About 4-(difluoromethyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperidine-1-carboxamide

4-(difluoromethyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperidine-1-carboxamide (PubChem CID 127651099) has the molecular formula C13H23F2N3O3S and a molecular weight of 339.41 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperidine-1-carboxamide
PubChem CID127651099
Molecular FormulaC13H23F2N3O3S
Molecular Weight339.41 g/mol
Exact Mass339.14
IUPAC Name4-(difluoromethyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperidine-1-carboxamide
SMILESCS(=O)(=O)N1CCC[C@@H]1CNC(=O)N1CCC(C(F)F)CC1
InChIInChI=1S/C13H23F2N3O3S/c1-22(20,21)18-6-2-3-11(18)9-16-13(19)17-7-4-10(5-8-17)12(14)15/h10-12H,2-9H2,1H3,(H,16,19)/t11-/m1/s1
InChIKeyPDVLOOQWQKKNAB-LLVKDONJSA-N
XLogP1.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-methylsulfanylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 138603736
7-(fluoromethylsulfonylamino)-N-[(2R)-1-fluoropropan-2-yl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 175932948
N-(2-fluoro-2-methylpropyl)-7-(fluoromethylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxamide
CID 175932965
7-(difluoromethylsulfonylamino)-N-[(1S)-1-fluoroethyl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 175933003
1-Isopropyl-3-((1-(methylsulfonyl)piperidin-4-yl)methyl)urea
CID 49688374
1-(1-Methylsulfonylpiperidin-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 47400180
1-(1-Methylsulfonylpiperidin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 47765189
N-(1-methylsulfonylpiperidin-3-yl)-3-(trifluoromethyl)piperidine-1-carboxamide
CID 47765622
1-[(1-Methylsulfonylpiperidin-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 56280170
N-[3-(methanesulfonamido)propyl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 71893001
1-Propan-2-yl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]urea
CID 72136900
1-(1-Propylsulfonylpiperidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 78889505

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperidine-1-carboxamide?
The IUPAC name of 4-(difluoromethyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperidine-1-carboxamide (CID 127651099) is 4-(difluoromethyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperidine-1-carboxamide is CS(=O)(=O)N1CCC[C@@H]1CNC(=O)N1CCC(C(F)F)CC1.
What is the InChIKey of 4-(difluoromethyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperidine-1-carboxamide?
The InChIKey is PDVLOOQWQKKNAB-LLVKDONJSA-N. The full InChI is InChI=1S/C13H23F2N3O3S/c1-22(20,21)18-6-2-3-11(18)9-16-13(19)17-7-4-10(5-8-17)12(14)15/h10-12H,2-9H2,1H3,(H,16,19)/t11-/m1/s1.
What are the key properties of 4-(difluoromethyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperidine-1-carboxamide?
4-(difluoromethyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperidine-1-carboxamide has a molecular weight of 339.41 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 127651099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).