(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide

C17H25F2N2OS+ — CID 9430753

IUPAC(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
SMILESC[C@@H]1C[C@H](C)C[NH+]([C@@H](C)C(=O)Nc2ccc(SC(F)F)cc2)C1
InChIInChI=1S/C17H24F2N2OS/c1-11-8-12(2)10-21(9-11)13(3)16(22)20-14-4-6-15(7-5-14)23-17(18)19/h4-7,11-13,17H,8-10H2,1-3H3,(H,20,22)/p+1/t11-,12+,13-/m0/s1
InChIKeyYSWMCKDIXFPENT-XQQFMLRXSA-O
MW343.46 g/mol
LogP2.89
Rot. Bonds5

About (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide

(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide (PubChem CID 9430753) has the molecular formula C17H25F2N2OS+ and a molecular weight of 343.46 g/mol. Its IUPAC name is (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
PubChem CID9430753
Molecular FormulaC17H25F2N2OS+
Molecular Weight343.46 g/mol
Exact Mass343.17
IUPAC Name(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
SMILESC[C@@H]1C[C@H](C)C[NH+]([C@@H](C)C(=O)Nc2ccc(SC(F)F)cc2)C1
InChIInChI=1S/C17H24F2N2OS/c1-11-8-12(2)10-21(9-11)13(3)16(22)20-14-4-6-15(7-5-14)23-17(18)19/h4-7,11-13,17H,8-10H2,1-3H3,(H,20,22)/p+1/t11-,12+,13-/m0/s1
InChIKeyYSWMCKDIXFPENT-XQQFMLRXSA-O
XLogP2.89
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
CID 9248974
4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496914
N-[4-(difluoromethylsulfanyl)phenyl]-3-(ethylamino)-2-methylpropanamide
CID 62851819
2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941101
(2S)-N-(4-chloro-2-fluorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
CID 9430817
N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-2-carboxamide
CID 114422936
(2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-naphthalen-1-ylpropanamide
CID 8929833
4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 47031736
2-amino-N-[4-(difluoromethylsulfanyl)phenyl]-3-methylpentanamide;hydrochloride
CID 119669009
N-[4-(difluoromethylsulfanyl)phenyl]-2-phenoxypropanamide
CID 43011433
N,N'-bis[4-(difluoromethylsulfanyl)phenyl]-2-hexadecylpropanediamide
CID 21203392
(2S,4S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120615898

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide (CID 9430753) is (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide is C[C@@H]1C[C@H](C)C[NH+]([C@@H](C)C(=O)Nc2ccc(SC(F)F)cc2)C1.
What is the InChIKey of (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide?
The InChIKey is YSWMCKDIXFPENT-XQQFMLRXSA-O. The full InChI is InChI=1S/C17H24F2N2OS/c1-11-8-12(2)10-21(9-11)13(3)16(22)20-14-4-6-15(7-5-14)23-17(18)19/h4-7,11-13,17H,8-10H2,1-3H3,(H,20,22)/p+1/t11-,12+,13-/m0/s1.
What are the key properties of (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide?
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide has a molecular weight of 343.46 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9430753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).