(3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide

C15H20F2N3O2S+ — CID 9305267

IUPAC(3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2ccc(SC(F)F)cc2)C1
InChIInChI=1S/C15H19F2N3O2S/c16-15(17)23-12-5-3-11(4-6-12)19-13(21)9-20-7-1-2-10(8-20)14(18)22/h3-6,10,15H,1-2,7-9H2,(H2,18,22)(H,19,21)/p+1/t10-/m1/s1
InChIKeyCMEANLBARPJAQK-SNVBAGLBSA-O
MW344.41 g/mol
LogP0.72
Rot. Bonds6

About (3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide

(3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide (PubChem CID 9305267) has the molecular formula C15H20F2N3O2S+ and a molecular weight of 344.41 g/mol. Its IUPAC name is (3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
PubChem CID9305267
Molecular FormulaC15H20F2N3O2S+
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Name(3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2ccc(SC(F)F)cc2)C1
InChIInChI=1S/C15H19F2N3O2S/c16-15(17)23-12-5-3-11(4-6-12)19-13(21)9-20-7-1-2-10(8-20)14(18)22/h3-6,10,15H,1-2,7-9H2,(H2,18,22)(H,19,21)/p+1/t10-/m1/s1
InChIKeyCMEANLBARPJAQK-SNVBAGLBSA-O
XLogP0.72
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305589
(3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide
CID 9305311
(3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305636
(3R)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305299
(3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305296
methyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 2442356
1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134223
(3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305747
(3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305502
(3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9306099
(3R)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305670
(3R)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305291

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide (CID 9305267) is (3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide is NC(=O)[C@@H]1CCC[NH+](CC(=O)Nc2ccc(SC(F)F)cc2)C1.
What is the InChIKey of (3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The InChIKey is CMEANLBARPJAQK-SNVBAGLBSA-O. The full InChI is InChI=1S/C15H19F2N3O2S/c16-15(17)23-12-5-3-11(4-6-12)19-13(21)9-20-7-1-2-10(8-20)14(18)22/h3-6,10,15H,1-2,7-9H2,(H2,18,22)(H,19,21)/p+1/t10-/m1/s1.
What are the key properties of (3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
(3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 344.41 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9305267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).