3,3-difluoro-N-(1-methylsulfanylpiperidin-4-yl)piperidine-1-carboxamide

C12H21F2N3OS — CID 135177486

IUPAC3,3-difluoro-N-(1-methylsulfanylpiperidin-4-yl)piperidine-1-carboxamide
SMILESCSN1CCC(NC(=O)N2CCCC(F)(F)C2)CC1
InChIInChI=1S/C12H21F2N3OS/c1-19-17-7-3-10(4-8-17)15-11(18)16-6-2-5-12(13,14)9-16/h10H,2-9H2,1H3,(H,15,18)
InChIKeyDDYRWBMBLXPVFF-UHFFFAOYSA-N
MW293.38 g/mol
LogP2.17
Rot. Bonds2

About 3,3-difluoro-N-(1-methylsulfanylpiperidin-4-yl)piperidine-1-carboxamide

3,3-difluoro-N-(1-methylsulfanylpiperidin-4-yl)piperidine-1-carboxamide (PubChem CID 135177486) has the molecular formula C12H21F2N3OS and a molecular weight of 293.38 g/mol. Its IUPAC name is 3,3-difluoro-N-(1-methylsulfanylpiperidin-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name3,3-difluoro-N-(1-methylsulfanylpiperidin-4-yl)piperidine-1-carboxamide
PubChem CID135177486
Molecular FormulaC12H21F2N3OS
Molecular Weight293.38 g/mol
Exact Mass293.14
IUPAC Name3,3-difluoro-N-(1-methylsulfanylpiperidin-4-yl)piperidine-1-carboxamide
SMILESCSN1CCC(NC(=O)N2CCCC(F)(F)C2)CC1
InChIInChI=1S/C12H21F2N3OS/c1-19-17-7-3-10(4-8-17)15-11(18)16-6-2-5-12(13,14)9-16/h10H,2-9H2,1H3,(H,15,18)
InChIKeyDDYRWBMBLXPVFF-UHFFFAOYSA-N
XLogP2.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-(1-methylsulfanylpiperidin-4-yl)piperidine-1-carboxamide?
The IUPAC name of 3,3-difluoro-N-(1-methylsulfanylpiperidin-4-yl)piperidine-1-carboxamide (CID 135177486) is 3,3-difluoro-N-(1-methylsulfanylpiperidin-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for 3,3-difluoro-N-(1-methylsulfanylpiperidin-4-yl)piperidine-1-carboxamide?
The canonical SMILES for 3,3-difluoro-N-(1-methylsulfanylpiperidin-4-yl)piperidine-1-carboxamide is CSN1CCC(NC(=O)N2CCCC(F)(F)C2)CC1.
What is the InChIKey of 3,3-difluoro-N-(1-methylsulfanylpiperidin-4-yl)piperidine-1-carboxamide?
The InChIKey is DDYRWBMBLXPVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3OS/c1-19-17-7-3-10(4-8-17)15-11(18)16-6-2-5-12(13,14)9-16/h10H,2-9H2,1H3,(H,15,18).
What are the key properties of 3,3-difluoro-N-(1-methylsulfanylpiperidin-4-yl)piperidine-1-carboxamide?
3,3-difluoro-N-(1-methylsulfanylpiperidin-4-yl)piperidine-1-carboxamide has a molecular weight of 293.38 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-(1-methylsulfanylpiperidin-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 135177486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).