(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide

C15H21ClFN2O+ — CID 9443984

IUPAC(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
SMILESCC1CC[NH+]([C@@H](C)C(=O)Nc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C15H20ClFN2O/c1-10-5-7-19(8-6-10)11(2)15(20)18-14-4-3-12(16)9-13(14)17/h3-4,9-11H,5-8H2,1-2H3,(H,18,20)/p+1/t11-/m0/s1
InChIKeyKXNSYHNRJXUMGM-NSHDSACASA-O
MW299.80 g/mol
LogP2.12
Rot. Bonds3

About (2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide

(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide (PubChem CID 9443984) has the molecular formula C15H21ClFN2O+ and a molecular weight of 299.80 g/mol. Its IUPAC name is (2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
PubChem CID9443984
Molecular FormulaC15H21ClFN2O+
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
SMILESCC1CC[NH+]([C@@H](C)C(=O)Nc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C15H20ClFN2O/c1-10-5-7-19(8-6-10)11(2)15(20)18-14-4-3-12(16)9-13(14)17/h3-4,9-11H,5-8H2,1-2H3,(H,18,20)/p+1/t11-/m0/s1
InChIKeyKXNSYHNRJXUMGM-NSHDSACASA-O
XLogP2.12
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-N-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9444004
(2S)-N-(4-chloro-2-fluorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
CID 9430817
(2S)-N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9444070
(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9444040
(2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide
CID 9249899
1-(4-chloro-2-fluorophenyl)-3-(4-methylcyclohexyl)urea
CID 17249915
(2S)-N-(4-chloro-2-fluorophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430814
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium
CID 9444244
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium
CID 9444240
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444962
(2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274967
(2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655375

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide (CID 9443984) is (2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide is CC1CC[NH+]([C@@H](C)C(=O)Nc2ccc(Cl)cc2F)CC1.
What is the InChIKey of (2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide?
The InChIKey is KXNSYHNRJXUMGM-NSHDSACASA-O. The full InChI is InChI=1S/C15H20ClFN2O/c1-10-5-7-19(8-6-10)11(2)15(20)18-14-4-3-12(16)9-13(14)17/h3-4,9-11H,5-8H2,1-2H3,(H,18,20)/p+1/t11-/m0/s1.
What are the key properties of (2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide?
(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide has a molecular weight of 299.80 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9443984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).