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

C16H22ClFN2O — CID 51947867

IUPAC4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-2-fluorobenzamide
SMILESC[C@H]1C[C@H](C)CN(CCNC(=O)c2ccc(Cl)cc2F)C1
InChIInChI=1S/C16H22ClFN2O/c1-11-7-12(2)10-20(9-11)6-5-19-16(21)14-4-3-13(17)8-15(14)18/h3-4,8,11-12H,5-7,9-10H2,1-2H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyAIZIHTVOFCCXMT-RYUDHWBXSA-N
MW312.82 g/mol
LogP3.19
Rot. Bonds4

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

4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-2-fluorobenzamide (PubChem CID 51947867) has the molecular formula C16H22ClFN2O and a molecular weight of 312.82 g/mol. Its IUPAC name is 4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-2-fluorobenzamide
PubChem CID51947867
Molecular FormulaC16H22ClFN2O
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC Name4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-2-fluorobenzamide
SMILESC[C@H]1C[C@H](C)CN(CCNC(=O)c2ccc(Cl)cc2F)C1
InChIInChI=1S/C16H22ClFN2O/c1-11-7-12(2)10-20(9-11)6-5-19-16(21)14-4-3-13(17)8-15(14)18/h3-4,8,11-12H,5-7,9-10H2,1-2H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyAIZIHTVOFCCXMT-RYUDHWBXSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Jnj-63533054
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CID 2097068
4-Chloro-N-(1-methylethyl)benzamide
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1-(3-Chlorobenzoyl)piperazine
CID 1074765
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CID 2060585

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-2-fluorobenzamide?
The IUPAC name of 4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-2-fluorobenzamide (CID 51947867) is 4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-2-fluorobenzamide?
The canonical SMILES for 4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-2-fluorobenzamide is C[C@H]1C[C@H](C)CN(CCNC(=O)c2ccc(Cl)cc2F)C1.
What is the InChIKey of 4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-2-fluorobenzamide?
The InChIKey is AIZIHTVOFCCXMT-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H22ClFN2O/c1-11-7-12(2)10-20(9-11)6-5-19-16(21)14-4-3-13(17)8-15(14)18/h3-4,8,11-12H,5-7,9-10H2,1-2H3,(H,19,21)/t11-,12-/m0/s1.
What are the key properties of 4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-2-fluorobenzamide?
4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-2-fluorobenzamide has a molecular weight of 312.82 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 51947867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).