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

C16H22ClFN2O — CID 9430814

IUPAC(2S)-N-(4-chloro-2-fluorophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide
SMILESC[C@@H]1C[C@H](C)CN([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)/t10-,11+,12-/m0/s1
InChIKeyLZIDATDIGSKBCB-TUAOUCFPSA-N
MW312.82 g/mol
LogP3.78
Rot. Bonds3

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

(2S)-N-(4-chloro-2-fluorophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide (PubChem CID 9430814) has the molecular formula C16H22ClFN2O and a molecular weight of 312.82 g/mol. Its IUPAC name is (2S)-N-(4-chloro-2-fluorophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-chloro-2-fluorophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide
PubChem CID9430814
Molecular FormulaC16H22ClFN2O
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC Name(2S)-N-(4-chloro-2-fluorophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide
SMILESC[C@@H]1C[C@H](C)CN([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)/t10-,11+,12-/m0/s1
InChIKeyLZIDATDIGSKBCB-TUAOUCFPSA-N
XLogP3.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(2,4-dichlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propanamide
CID 98319171
(2S)-N-(4-chloro-2-fluorophenyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanamide
CID 9249033
(2R)-N-(4-chlorophenyl)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanamide
CID 98319058
(2S)-2-(azepan-1-yl)-N-(4-chloro-2-fluorophenyl)propanamide
CID 9249888
N-(3,4-difluorophenyl)-2-(3,5-dimethylpiperidin-1-yl)propanamide
CID 24506608
N-(3-chlorophenyl)-2-(3,5-dimethylpiperidin-1-yl)propanamide
CID 18083488
(2S)-N-(4-chloro-2-fluorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
CID 9430817
(2S)-N-(2,6-difluorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430854
(2S)-N-(2,4-difluorophenyl)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanamide
CID 9249053
N-(2,4-dichlorophenyl)-2-(2,6-dimethylmorpholin-4-yl)propanamide
CID 3893745
(2R)-N-(3-chloro-2-methylphenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430806
N-(2-amino-4-chlorophenyl)-2-(2,6-dimethylmorpholin-4-yl)propanamide
CID 16778971

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chloro-2-fluorophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide?
The IUPAC name of (2S)-N-(4-chloro-2-fluorophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide (CID 9430814) is (2S)-N-(4-chloro-2-fluorophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-chloro-2-fluorophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(4-chloro-2-fluorophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide is C[C@@H]1C[C@H](C)CN([C@@H](C)C(=O)Nc2ccc(Cl)cc2F)C1.
What is the InChIKey of (2S)-N-(4-chloro-2-fluorophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide?
The InChIKey is LZIDATDIGSKBCB-TUAOUCFPSA-N. 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)/t10-,11+,12-/m0/s1.
What are the key properties of (2S)-N-(4-chloro-2-fluorophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide?
(2S)-N-(4-chloro-2-fluorophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide has a molecular weight of 312.82 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chloro-2-fluorophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide is sourced from PubChem (CID 9430814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).