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

C16H23ClFN2O+ — CID 9430817

IUPAC(2S)-N-(4-chloro-2-fluorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
SMILESC[C@@H]1C[C@@H](C)C[NH+]([C@@H](C)C(=O)Nc2ccc(Cl)cc2F)C1
InChIInChI=1S/C16H22ClFN2O/c1-10-6-11(2)9-20(8-10)12(3)16(21)19-15-5-4-13(17)7-14(15)18/h4-5,7,10-12H,6,8-9H2,1-3H3,(H,19,21)/p+1/t10-,11-,12+/m1/s1
InChIKeyLZIDATDIGSKBCB-UTUOFQBUSA-O
MW313.82 g/mol
LogP2.37
Rot. Bonds3

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

(2S)-N-(4-chloro-2-fluorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide (PubChem CID 9430817) has the molecular formula C16H23ClFN2O+ and a molecular weight of 313.82 g/mol. Its IUPAC name is (2S)-N-(4-chloro-2-fluorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-chloro-2-fluorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
PubChem CID9430817
Molecular FormulaC16H23ClFN2O+
Molecular Weight313.82 g/mol
Exact Mass313.15
IUPAC Name(2S)-N-(4-chloro-2-fluorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
SMILESC[C@@H]1C[C@@H](C)C[NH+]([C@@H](C)C(=O)Nc2ccc(Cl)cc2F)C1
InChIInChI=1S/C16H22ClFN2O/c1-10-6-11(2)9-20(8-10)12(3)16(21)19-15-5-4-13(17)7-14(15)18/h4-5,7,10-12H,6,8-9H2,1-3H3,(H,19,21)/p+1/t10-,11-,12+/m1/s1
InChIKeyLZIDATDIGSKBCB-UTUOFQBUSA-O
XLogP2.37
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.82
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (2S)-N-(4-chloro-2-fluorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide with MolForge

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Related Compounds

(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9443984
(2S)-N-(4-chloro-2-fluorophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430814
(2S)-N-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9444004
(2S)-N-(5-chloro-2-methylphenyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
CID 9249124
(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-naphthalen-1-ylpropanamide
CID 8929830
(2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-naphthalen-1-ylpropanamide
CID 8929833
(2S)-N-(4-chloro-2-fluorophenyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanamide
CID 9249033
(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)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9430869
(2S)-N-(4-chloro-2-fluorophenyl)-2-phenylpropanamide
CID 896234
(2S)-2-(azepan-1-yl)-N-(4-chloro-2-fluorophenyl)propanamide
CID 9249888

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chloro-2-fluorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(4-chloro-2-fluorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide (CID 9430817) is (2S)-N-(4-chloro-2-fluorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-chloro-2-fluorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(4-chloro-2-fluorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide is C[C@@H]1C[C@@H](C)C[NH+]([C@@H](C)C(=O)Nc2ccc(Cl)cc2F)C1.
What is the InChIKey of (2S)-N-(4-chloro-2-fluorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide?
The InChIKey is LZIDATDIGSKBCB-UTUOFQBUSA-O. The full InChI is InChI=1S/C16H22ClFN2O/c1-10-6-11(2)9-20(8-10)12(3)16(21)19-15-5-4-13(17)7-14(15)18/h4-5,7,10-12H,6,8-9H2,1-3H3,(H,19,21)/p+1/t10-,11-,12+/m1/s1.
What are the key properties of (2S)-N-(4-chloro-2-fluorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide?
(2S)-N-(4-chloro-2-fluorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide has a molecular weight of 313.82 g/mol, XLogP of 2.37, 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-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9430817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).