2-(3-chlorophenyl)-6-fluoro-N-[[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]methyl]benzamide

C20H21ClF2N2O — CID 46891179

IUPAC2-(3-chlorophenyl)-6-fluoro-N-[[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]methyl]benzamide
SMILESC[C@H]1CNCC[C@]1(F)CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1
InChIInChI=1S/C20H21ClF2N2O/c1-13-11-24-9-8-20(13,23)12-25-19(26)18-16(6-3-7-17(18)22)14-4-2-5-15(21)10-14/h2-7,10,13,24H,8-9,11-12H2,1H3,(H,25,26)/t13-,20-/m0/s1
InChIKeyMVPPAPVWAOWBNM-RBZFPXEDSA-N
MW378.85 g/mol
LogP4.21
Rot. Bonds4

About 2-(3-chlorophenyl)-6-fluoro-N-[[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]methyl]benzamide

2-(3-chlorophenyl)-6-fluoro-N-[[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]methyl]benzamide (PubChem CID 46891179) has the molecular formula C20H21ClF2N2O and a molecular weight of 378.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-6-fluoro-N-[[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-6-fluoro-N-[[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]methyl]benzamide
PubChem CID46891179
Molecular FormulaC20H21ClF2N2O
Molecular Weight378.85 g/mol
Exact Mass378.13
IUPAC Name2-(3-chlorophenyl)-6-fluoro-N-[[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]methyl]benzamide
SMILESC[C@H]1CNCC[C@]1(F)CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1
InChIInChI=1S/C20H21ClF2N2O/c1-13-11-24-9-8-20(13,23)12-25-19(26)18-16(6-3-7-17(18)22)14-4-2-5-15(21)10-14/h2-7,10,13,24H,8-9,11-12H2,1H3,(H,25,26)/t13-,20-/m0/s1
InChIKeyMVPPAPVWAOWBNM-RBZFPXEDSA-N
XLogP4.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.85
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-6-fluoro-N-[[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]methyl]benzamide?
The IUPAC name of 2-(3-chlorophenyl)-6-fluoro-N-[[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]methyl]benzamide (CID 46891179) is 2-(3-chlorophenyl)-6-fluoro-N-[[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2-(3-chlorophenyl)-6-fluoro-N-[[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2-(3-chlorophenyl)-6-fluoro-N-[[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]methyl]benzamide is C[C@H]1CNCC[C@]1(F)CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-6-fluoro-N-[[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]methyl]benzamide?
The InChIKey is MVPPAPVWAOWBNM-RBZFPXEDSA-N. The full InChI is InChI=1S/C20H21ClF2N2O/c1-13-11-24-9-8-20(13,23)12-25-19(26)18-16(6-3-7-17(18)22)14-4-2-5-15(21)10-14/h2-7,10,13,24H,8-9,11-12H2,1H3,(H,25,26)/t13-,20-/m0/s1.
What are the key properties of 2-(3-chlorophenyl)-6-fluoro-N-[[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]methyl]benzamide?
2-(3-chlorophenyl)-6-fluoro-N-[[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]methyl]benzamide has a molecular weight of 378.85 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-6-fluoro-N-[[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 46891179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).