3-chloro-N-[[4-[[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]amino]cyclohexyl]methyl]-5-fluorobenzamide

C22H31ClFN3O2 — CID 44539915

IUPAC3-chloro-N-[[4-[[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]amino]cyclohexyl]methyl]-5-fluorobenzamide
SMILESCC1(C)CCCN1C(=O)CNC1CCC(CNC(=O)c2cc(F)cc(Cl)c2)CC1
InChIInChI=1S/C22H31ClFN3O2/c1-22(2)8-3-9-27(22)20(28)14-25-19-6-4-15(5-7-19)13-26-21(29)16-10-17(23)12-18(24)11-16/h10-12,15,19,25H,3-9,13-14H2,1-2H3,(H,26,29)
InChIKeyADGZOAGJUNUNHY-UHFFFAOYSA-N
MW423.96 g/mol
LogP3.76
Rot. Bonds6

About 3-chloro-N-[[4-[[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]amino]cyclohexyl]methyl]-5-fluorobenzamide

3-chloro-N-[[4-[[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]amino]cyclohexyl]methyl]-5-fluorobenzamide (PubChem CID 44539915) has the molecular formula C22H31ClFN3O2 and a molecular weight of 423.96 g/mol. Its IUPAC name is 3-chloro-N-[[4-[[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]amino]cyclohexyl]methyl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]amino]cyclohexyl]methyl]-5-fluorobenzamide
PubChem CID44539915
Molecular FormulaC22H31ClFN3O2
Molecular Weight423.96 g/mol
Exact Mass423.21
IUPAC Name3-chloro-N-[[4-[[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]amino]cyclohexyl]methyl]-5-fluorobenzamide
SMILESCC1(C)CCCN1C(=O)CNC1CCC(CNC(=O)c2cc(F)cc(Cl)c2)CC1
InChIInChI=1S/C22H31ClFN3O2/c1-22(2)8-3-9-27(22)20(28)14-25-19-6-4-15(5-7-19)13-26-21(29)16-10-17(23)12-18(24)11-16/h10-12,15,19,25H,3-9,13-14H2,1-2H3,(H,26,29)
InChIKeyADGZOAGJUNUNHY-UHFFFAOYSA-N
XLogP3.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.96
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-chloro-N-[[4-[[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]amino]cyclohexyl]methyl]-5-fluorobenzamide with MolForge

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Related Compounds

3-chloro-5-fluoro-N-[[1-(2-oxoethyl)piperidin-4-yl]methyl]benzamide
CID 146616862
3-chloro-N-[[1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-5-fluorobenzamide
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3-chloro-5-fluoro-N-[[1-[1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]methyl]benzamide
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3-chloro-N-[3-(2-cyclopentylethylamino)-1-methylcyclobutyl]-5-fluorobenzamide
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N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide
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3-chloro-5-fluoro-N-[[8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide
CID 126736709
3-chloro-5-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.5]nonan-7-yl]methyl]benzamide
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CID 163296590
CID 163296590
3-chloro-N-ethyl-5-fluorobenzamide
CID 125115811
3-bromo-N-[(4-chlorocyclohexyl)methyl]-5-fluorobenzamide
CID 106133673
3-chloro-5-fluoro-N-[[2-[(2-methyl-2H-pyrrol-4-yl)methyl]-2-azaspiro[3.3]heptan-6-yl]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]amino]cyclohexyl]methyl]-5-fluorobenzamide?
The IUPAC name of 3-chloro-N-[[4-[[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]amino]cyclohexyl]methyl]-5-fluorobenzamide (CID 44539915) is 3-chloro-N-[[4-[[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]amino]cyclohexyl]methyl]-5-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-[[4-[[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]amino]cyclohexyl]methyl]-5-fluorobenzamide?
The canonical SMILES for 3-chloro-N-[[4-[[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]amino]cyclohexyl]methyl]-5-fluorobenzamide is CC1(C)CCCN1C(=O)CNC1CCC(CNC(=O)c2cc(F)cc(Cl)c2)CC1.
What is the InChIKey of 3-chloro-N-[[4-[[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]amino]cyclohexyl]methyl]-5-fluorobenzamide?
The InChIKey is ADGZOAGJUNUNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClFN3O2/c1-22(2)8-3-9-27(22)20(28)14-25-19-6-4-15(5-7-19)13-26-21(29)16-10-17(23)12-18(24)11-16/h10-12,15,19,25H,3-9,13-14H2,1-2H3,(H,26,29).
What are the key properties of 3-chloro-N-[[4-[[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]amino]cyclohexyl]methyl]-5-fluorobenzamide?
3-chloro-N-[[4-[[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]amino]cyclohexyl]methyl]-5-fluorobenzamide has a molecular weight of 423.96 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]amino]cyclohexyl]methyl]-5-fluorobenzamide is sourced from PubChem (CID 44539915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).