2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide

C25H30ClFN2O3 — CID 132614186

IUPAC2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C25H30ClFN2O3/c1-2-23(25(31)28-21-8-4-3-5-9-21)29(16-18-11-13-20(27)14-12-18)24(30)17-32-22-10-6-7-19(26)15-22/h6-7,10-15,21,23H,2-5,8-9,16-17H2,1H3,(H,28,31)
InChIKeyMBDFXSLSVYTGIB-UHFFFAOYSA-N
MW460.98 g/mol
LogP5.11
Rot. Bonds9

About 2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide

2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 132614186) has the molecular formula C25H30ClFN2O3 and a molecular weight of 460.98 g/mol. Its IUPAC name is 2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID132614186
Molecular FormulaC25H30ClFN2O3
Molecular Weight460.98 g/mol
Exact Mass460.19
IUPAC Name2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C25H30ClFN2O3/c1-2-23(25(31)28-21-8-4-3-5-9-21)29(16-18-11-13-20(27)14-12-18)24(30)17-32-22-10-6-7-19(26)15-22/h6-7,10-15,21,23H,2-5,8-9,16-17H2,1H3,(H,28,31)
InChIKeyMBDFXSLSVYTGIB-UHFFFAOYSA-N
XLogP5.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132613698
N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 132610392
2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 132610374
2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-cyclohexylbutanamide
CID 132612093
2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132620889
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100575567
(2R)-N-cyclohexyl-2-[[2-(4-fluorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600902
N-cyclohexyl-2-[[2-(4-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132611757
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132614500
2-[(3-chlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133263757
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]butanamide
CID 132618758
(2R)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100553664

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 132614186) is 2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1.
What is the InChIKey of 2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is MBDFXSLSVYTGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN2O3/c1-2-23(25(31)28-21-8-4-3-5-9-21)29(16-18-11-13-20(27)14-12-18)24(30)17-32-22-10-6-7-19(26)15-22/h6-7,10-15,21,23H,2-5,8-9,16-17H2,1H3,(H,28,31).
What are the key properties of 2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide?
2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 460.98 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132614186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).