[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-propanoylpiperidine-3-carboxylate

C18H22F2N2O4S — CID 51962024

IUPAC[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-propanoylpiperidine-3-carboxylate
SMILESCCC(=O)N1CCC[C@H](C(=O)OCC(=O)Nc2ccccc2SC(F)F)C1
InChIInChI=1S/C18H22F2N2O4S/c1-2-16(24)22-9-5-6-12(10-22)17(25)26-11-15(23)21-13-7-3-4-8-14(13)27-18(19)20/h3-4,7-8,12,18H,2,5-6,9-11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyLYQPFAQHIYKXSW-LBPRGKRZSA-N
MW400.45 g/mol
LogP3.13
Rot. Bonds7

About [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-propanoylpiperidine-3-carboxylate

[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-propanoylpiperidine-3-carboxylate (PubChem CID 51962024) has the molecular formula C18H22F2N2O4S and a molecular weight of 400.45 g/mol. Its IUPAC name is [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-propanoylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-propanoylpiperidine-3-carboxylate
PubChem CID51962024
Molecular FormulaC18H22F2N2O4S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC Name[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-propanoylpiperidine-3-carboxylate
SMILESCCC(=O)N1CCC[C@H](C(=O)OCC(=O)Nc2ccccc2SC(F)F)C1
InChIInChI=1S/C18H22F2N2O4S/c1-2-16(24)22-9-5-6-12(10-22)17(25)26-11-15(23)21-13-7-3-4-8-14(13)27-18(19)20/h3-4,7-8,12,18H,2,5-6,9-11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyLYQPFAQHIYKXSW-LBPRGKRZSA-N
XLogP3.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3R)-1-propanoylpiperidine-3-carboxylate
CID 51962025
[2-oxo-2-(4-phenoxyanilino)ethyl] 1-propanoylpiperidine-3-carboxylate
CID 55818110
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-propanoylpiperidine-3-carboxylate
CID 55817891
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-propanoylpiperidine-3-carboxylate
CID 55817828
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-propanoylpiperidine-3-carboxylate
CID 55818084
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-propanoylpiperidine-3-carboxylate
CID 55818237
ethyl (3S)-1-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]piperidine-3-carboxylate
CID 9035095
ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
2-[cyclopentyl(methyl)amino]-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 51271632
ethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate
CID 51565761
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 16594318
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426324

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-propanoylpiperidine-3-carboxylate?
The IUPAC name of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-propanoylpiperidine-3-carboxylate (CID 51962024) is [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-propanoylpiperidine-3-carboxylate.
What is the SMILES notation for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-propanoylpiperidine-3-carboxylate?
The canonical SMILES for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-propanoylpiperidine-3-carboxylate is CCC(=O)N1CCC[C@H](C(=O)OCC(=O)Nc2ccccc2SC(F)F)C1.
What is the InChIKey of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-propanoylpiperidine-3-carboxylate?
The InChIKey is LYQPFAQHIYKXSW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22F2N2O4S/c1-2-16(24)22-9-5-6-12(10-22)17(25)26-11-15(23)21-13-7-3-4-8-14(13)27-18(19)20/h3-4,7-8,12,18H,2,5-6,9-11H2,1H3,(H,21,23)/t12-/m0/s1.
What are the key properties of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-propanoylpiperidine-3-carboxylate?
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-propanoylpiperidine-3-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-propanoylpiperidine-3-carboxylate is sourced from PubChem (CID 51962024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).