2-chloro-4-fluoro-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide

C16H22ClFN2O — CID 98720791

IUPAC2-chloro-4-fluoro-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide
SMILESC[C@H]1CCCN([C@H](C)CNC(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C16H22ClFN2O/c1-11-4-3-7-20(10-11)12(2)9-19-16(21)14-6-5-13(18)8-15(14)17/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,19,21)/t11-,12+/m0/s1
InChIKeyVBTKLWXJTQZEFS-NWDGAFQWSA-N
MW312.82 g/mol
LogP3.33
Rot. Bonds4

About 2-chloro-4-fluoro-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide

2-chloro-4-fluoro-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide (PubChem CID 98720791) has the molecular formula C16H22ClFN2O and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide
PubChem CID98720791
Molecular FormulaC16H22ClFN2O
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC Name2-chloro-4-fluoro-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide
SMILESC[C@H]1CCCN([C@H](C)CNC(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C16H22ClFN2O/c1-11-4-3-7-20(10-11)12(2)9-19-16(21)14-6-5-13(18)8-15(14)17/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,19,21)/t11-,12+/m0/s1
InChIKeyVBTKLWXJTQZEFS-NWDGAFQWSA-N
XLogP3.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-fluoro-N-[2-(3-methylpiperidin-1-yl)propyl]benzamide
CID 47036175
2-chloro-4-fluoro-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 47031094
2-chloro-5-[(4-fluorophenyl)sulfamoyl]-N-[2-(3-methylpiperidin-1-yl)propyl]benzamide
CID 55840001
2-bromo-N-[2-(3-methylpiperidin-1-yl)propyl]benzamide
CID 47036181
2-amino-N-[2-(3-methylpiperidin-1-yl)propyl]benzamide;dihydrochloride
CID 119946563
N-(2-chloro-4-fluorophenyl)-2-(3-methylpiperidin-1-yl)propanamide
CID 42911884
2-chloro-4-fluoro-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 43006400
2-chloro-4-fluoro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 26007854
3-amino-N-[2-(3-methylpiperidin-1-yl)propyl]benzamide
CID 119850765
4-chloro-2-fluoro-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 47031098
5-chloro-2-fluoro-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 47031099
4-bromo-3,5-dimethoxy-N-[2-(3-methylpiperidin-1-yl)propyl]benzamide
CID 55717834

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide (CID 98720791) is 2-chloro-4-fluoro-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide is C[C@H]1CCCN([C@H](C)CNC(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of 2-chloro-4-fluoro-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide?
The InChIKey is VBTKLWXJTQZEFS-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H22ClFN2O/c1-11-4-3-7-20(10-11)12(2)9-19-16(21)14-6-5-13(18)8-15(14)17/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,19,21)/t11-,12+/m0/s1.
What are the key properties of 2-chloro-4-fluoro-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide?
2-chloro-4-fluoro-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide has a molecular weight of 312.82 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide is sourced from PubChem (CID 98720791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).