(2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-phenylsulfanylbutanamide

C17H24F2N2OS — CID 95621085

IUPAC(2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-phenylsulfanylbutanamide
SMILESCC[C@H](Sc1ccccc1)C(=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C17H24F2N2OS/c1-2-15(23-14-6-4-3-5-7-14)17(22)20-13-8-10-21(11-9-13)12-16(18)19/h3-7,13,15-16H,2,8-12H2,1H3,(H,20,22)/t15-/m0/s1
InChIKeyZKQQVSYKWFLSBI-HNNXBMFYSA-N
MW342.45 g/mol
LogP3.40
Rot. Bonds7

About (2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-phenylsulfanylbutanamide

(2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-phenylsulfanylbutanamide (PubChem CID 95621085) has the molecular formula C17H24F2N2OS and a molecular weight of 342.45 g/mol. Its IUPAC name is (2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-phenylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-phenylsulfanylbutanamide
PubChem CID95621085
Molecular FormulaC17H24F2N2OS
Molecular Weight342.45 g/mol
Exact Mass342.16
IUPAC Name(2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-phenylsulfanylbutanamide
SMILESCC[C@H](Sc1ccccc1)C(=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C17H24F2N2OS/c1-2-15(23-14-6-4-3-5-7-14)17(22)20-13-8-10-21(11-9-13)12-16(18)19/h3-7,13,15-16H,2,8-12H2,1H3,(H,20,22)/t15-/m0/s1
InChIKeyZKQQVSYKWFLSBI-HNNXBMFYSA-N
XLogP3.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-2-phenylsulfanylbutanamide;hydrochloride
CID 119457312
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-phenylsulfanylpropanamide
CID 24590893
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2-propoxyphenyl)urea
CID 49111775
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(2-propan-2-yloxyphenyl)methyl]urea
CID 48957306
1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119411280
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
N-(1-methylpiperidin-4-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 78810005
1-[1-(2-hydroxybutyl)piperidin-4-yl]-3-(2-phenylphenyl)urea
CID 20598464
(2R)-2-(2,3-dichlorophenoxy)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]propanamide
CID 52534478
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 119485210
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylsulfanylbutanamide
CID 120947547
1-[2-(4-fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid
CID 141014181

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-phenylsulfanylbutanamide?
The IUPAC name of (2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-phenylsulfanylbutanamide (CID 95621085) is (2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-phenylsulfanylbutanamide.
What is the SMILES notation for (2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-phenylsulfanylbutanamide?
The canonical SMILES for (2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-phenylsulfanylbutanamide is CC[C@H](Sc1ccccc1)C(=O)NC1CCN(CC(F)F)CC1.
What is the InChIKey of (2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-phenylsulfanylbutanamide?
The InChIKey is ZKQQVSYKWFLSBI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24F2N2OS/c1-2-15(23-14-6-4-3-5-7-14)17(22)20-13-8-10-21(11-9-13)12-16(18)19/h3-7,13,15-16H,2,8-12H2,1H3,(H,20,22)/t15-/m0/s1.
What are the key properties of (2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-phenylsulfanylbutanamide?
(2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-phenylsulfanylbutanamide has a molecular weight of 342.45 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-phenylsulfanylbutanamide is sourced from PubChem (CID 95621085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).