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

C17H24ClFN2O — CID 98726755

IUPAC4-chloro-N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-fluorobenzamide
SMILESC[C@@H]1C[C@H](C)CN(C[C@H](C)NC(=O)c2ccc(Cl)cc2F)C1
InChIInChI=1S/C17H24ClFN2O/c1-11-6-12(2)9-21(8-11)10-13(3)20-17(22)15-5-4-14(18)7-16(15)19/h4-5,7,11-13H,6,8-10H2,1-3H3,(H,20,22)/t11-,12+,13-/m0/s1
InChIKeyYRYBNMAQJKAWBX-XQQFMLRXSA-N
MW326.84 g/mol
LogP3.58
Rot. Bonds4

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

4-chloro-N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-fluorobenzamide (PubChem CID 98726755) has the molecular formula C17H24ClFN2O and a molecular weight of 326.84 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-fluorobenzamide
PubChem CID98726755
Molecular FormulaC17H24ClFN2O
Molecular Weight326.84 g/mol
Exact Mass326.16
IUPAC Name4-chloro-N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-fluorobenzamide
SMILESC[C@@H]1C[C@H](C)CN(C[C@H](C)NC(=O)c2ccc(Cl)cc2F)C1
InChIInChI=1S/C17H24ClFN2O/c1-11-6-12(2)9-21(8-11)10-13(3)20-17(22)15-5-4-14(18)7-16(15)19/h4-5,7,11-13H,6,8-10H2,1-3H3,(H,20,22)/t11-,12+,13-/m0/s1
InChIKeyYRYBNMAQJKAWBX-XQQFMLRXSA-N
XLogP3.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.84
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-fluorobenzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-fluorobenzamide (CID 98726755) is 4-chloro-N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-fluorobenzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-fluorobenzamide is C[C@@H]1C[C@H](C)CN(C[C@H](C)NC(=O)c2ccc(Cl)cc2F)C1.
What is the InChIKey of 4-chloro-N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-fluorobenzamide?
The InChIKey is YRYBNMAQJKAWBX-XQQFMLRXSA-N. The full InChI is InChI=1S/C17H24ClFN2O/c1-11-6-12(2)9-21(8-11)10-13(3)20-17(22)15-5-4-14(18)7-16(15)19/h4-5,7,11-13H,6,8-10H2,1-3H3,(H,20,22)/t11-,12+,13-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-fluorobenzamide?
4-chloro-N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-fluorobenzamide has a molecular weight of 326.84 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 98726755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).