4,4-difluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]cyclohexane-1-carboxamide

C13H22F2N2O3S — CID 146123144

IUPAC4,4-difluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)N1CCC(CNC(=O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H22F2N2O3S/c1-21(19,20)17-7-4-10(9-17)8-16-12(18)11-2-5-13(14,15)6-3-11/h10-11H,2-9H2,1H3,(H,16,18)
InChIKeyBODREGUJOFUXFL-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.21
Rot. Bonds4

About 4,4-difluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 146123144) has the molecular formula C13H22F2N2O3S and a molecular weight of 324.39 g/mol. Its IUPAC name is 4,4-difluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]cyclohexane-1-carboxamide
PubChem CID146123144
Molecular FormulaC13H22F2N2O3S
Molecular Weight324.39 g/mol
Exact Mass324.13
IUPAC Name4,4-difluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)N1CCC(CNC(=O)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H22F2N2O3S/c1-21(19,20)17-7-4-10(9-17)8-16-12(18)11-2-5-13(14,15)6-3-11/h10-11H,2-9H2,1H3,(H,16,18)
InChIKeyBODREGUJOFUXFL-UHFFFAOYSA-N
XLogP1.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]cyclohexane-1-carboxamide (CID 146123144) is 4,4-difluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]cyclohexane-1-carboxamide is CS(=O)(=O)N1CCC(CNC(=O)C2CCC(F)(F)CC2)C1.
What is the InChIKey of 4,4-difluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is BODREGUJOFUXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O3S/c1-21(19,20)17-7-4-10(9-17)8-16-12(18)11-2-5-13(14,15)6-3-11/h10-11H,2-9H2,1H3,(H,16,18).
What are the key properties of 4,4-difluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]cyclohexane-1-carboxamide?
4,4-difluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 324.39 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 146123144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).