3-chloro-2-fluoro-N-[(3R)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]benzamide

C17H20ClFN4O — CID 166287232

IUPAC3-chloro-2-fluoro-N-[(3R)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]benzamide
SMILESCn1cncc1CN1CCC[C@@H](NC(=O)c2cccc(Cl)c2F)C1
InChIInChI=1S/C17H20ClFN4O/c1-22-11-20-8-13(22)10-23-7-3-4-12(9-23)21-17(24)14-5-2-6-15(18)16(14)19/h2,5-6,8,11-12H,3-4,7,9-10H2,1H3,(H,21,24)/t12-/m1/s1
InChIKeyRDCNLHSOQHPPDN-GFCCVEGCSA-N
MW350.83 g/mol
LogP2.61
Rot. Bonds4

About 3-chloro-2-fluoro-N-[(3R)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]benzamide

3-chloro-2-fluoro-N-[(3R)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]benzamide (PubChem CID 166287232) has the molecular formula C17H20ClFN4O and a molecular weight of 350.83 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[(3R)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]benzamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[(3R)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]benzamide
PubChem CID166287232
Molecular FormulaC17H20ClFN4O
Molecular Weight350.83 g/mol
Exact Mass350.13
IUPAC Name3-chloro-2-fluoro-N-[(3R)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]benzamide
SMILESCn1cncc1CN1CCC[C@@H](NC(=O)c2cccc(Cl)c2F)C1
InChIInChI=1S/C17H20ClFN4O/c1-22-11-20-8-13(22)10-23-7-3-4-12(9-23)21-17(24)14-5-2-6-15(18)16(14)19/h2,5-6,8,11-12H,3-4,7,9-10H2,1H3,(H,21,24)/t12-/m1/s1
InChIKeyRDCNLHSOQHPPDN-GFCCVEGCSA-N
XLogP2.61
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[(3R)-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-yl]benzamide
CID 167817944
1-[(2,6-difluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]piperidin-3-amine
CID 119128794
2-chloro-N-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]benzamide
CID 25449017
tert-butyl N-[1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate
CID 126818578
2-chloro-N-[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]piperidin-3-yl]benzamide
CID 134802067
N-(1-benzylpiperidin-3-yl)-2-methylbenzamide
CID 42958722
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-methylbenzamide
CID 23723582
N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-methylimidazole-4-carboxamide
CID 122138262
3-chloro-2-fluoro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 81265233
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1,2-dimethylpyrrole-3-carboxamide
CID 122569970
5-amino-2-chloro-N-(1-ethylpiperidin-3-yl)benzamide
CID 61170350
3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid
CID 97102083

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[(3R)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]benzamide?
The IUPAC name of 3-chloro-2-fluoro-N-[(3R)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]benzamide (CID 166287232) is 3-chloro-2-fluoro-N-[(3R)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]benzamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-[(3R)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]benzamide?
The canonical SMILES for 3-chloro-2-fluoro-N-[(3R)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]benzamide is Cn1cncc1CN1CCC[C@@H](NC(=O)c2cccc(Cl)c2F)C1.
What is the InChIKey of 3-chloro-2-fluoro-N-[(3R)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]benzamide?
The InChIKey is RDCNLHSOQHPPDN-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20ClFN4O/c1-22-11-20-8-13(22)10-23-7-3-4-12(9-23)21-17(24)14-5-2-6-15(18)16(14)19/h2,5-6,8,11-12H,3-4,7,9-10H2,1H3,(H,21,24)/t12-/m1/s1.
What are the key properties of 3-chloro-2-fluoro-N-[(3R)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]benzamide?
3-chloro-2-fluoro-N-[(3R)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]benzamide has a molecular weight of 350.83 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[(3R)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]benzamide is sourced from PubChem (CID 166287232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).