[5-(4-methoxyphenyl)-2-methyl-3-oxo-1-[4-(trifluoromethyl)phenyl]pentyl]carbamic acid

C21H22F3NO4 — CID 154072762

IUPAC[5-(4-methoxyphenyl)-2-methyl-3-oxo-1-[4-(trifluoromethyl)phenyl]pentyl]carbamic acid
SMILESCOc1ccc(CCC(=O)C(C)C(NC(=O)O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H22F3NO4/c1-13(18(26)12-5-14-3-10-17(29-2)11-4-14)19(25-20(27)28)15-6-8-16(9-7-15)21(22,23)24/h3-4,6-11,13,19,25H,5,12H2,1-2H3,(H,27,28)
InChIKeyLYCVGGNZBCKZOL-UHFFFAOYSA-N
MW409.40 g/mol
LogP4.86
Rot. Bonds8

About [5-(4-methoxyphenyl)-2-methyl-3-oxo-1-[4-(trifluoromethyl)phenyl]pentyl]carbamic acid

[5-(4-methoxyphenyl)-2-methyl-3-oxo-1-[4-(trifluoromethyl)phenyl]pentyl]carbamic acid (PubChem CID 154072762) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-2-methyl-3-oxo-1-[4-(trifluoromethyl)phenyl]pentyl]carbamic acid.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-2-methyl-3-oxo-1-[4-(trifluoromethyl)phenyl]pentyl]carbamic acid
PubChem CID154072762
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name[5-(4-methoxyphenyl)-2-methyl-3-oxo-1-[4-(trifluoromethyl)phenyl]pentyl]carbamic acid
SMILESCOc1ccc(CCC(=O)C(C)C(NC(=O)O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H22F3NO4/c1-13(18(26)12-5-14-3-10-17(29-2)11-4-14)19(25-20(27)28)15-6-8-16(9-7-15)21(22,23)24/h3-4,6-11,13,19,25H,5,12H2,1-2H3,(H,27,28)
InChIKeyLYCVGGNZBCKZOL-UHFFFAOYSA-N
XLogP4.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [5-(4-methoxyphenyl)-2-methyl-3-oxo-1-[4-(trifluoromethyl)phenyl]pentyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-1,4-bis(4-methoxyphenyl)pentan-3-one
CID 166438923
3-[3-(4-methoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218911
2-(4-methoxyphenoxy)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 55504113
N-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 2162417
ethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 71608922
(1R,2R)-N,N'-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 46223762
5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
CID 86982002
[5-(4-bromophenyl)-1-(4-methoxyphenyl)-2-methyl-3-oxopentyl]-tert-butylcarbamic acid
CID 150717467
(1R)-1-hydroxy-1-(4-methoxyphenyl)-4-phenylbutan-2-one
CID 135044338
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896191
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 51284667
tert-butyl N-[5-(4-bromophenyl)-2-methyl-3-oxo-1-phenylpentyl]carbamate
CID 10310434

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-2-methyl-3-oxo-1-[4-(trifluoromethyl)phenyl]pentyl]carbamic acid?
The IUPAC name of [5-(4-methoxyphenyl)-2-methyl-3-oxo-1-[4-(trifluoromethyl)phenyl]pentyl]carbamic acid (CID 154072762) is [5-(4-methoxyphenyl)-2-methyl-3-oxo-1-[4-(trifluoromethyl)phenyl]pentyl]carbamic acid.
What is the SMILES notation for [5-(4-methoxyphenyl)-2-methyl-3-oxo-1-[4-(trifluoromethyl)phenyl]pentyl]carbamic acid?
The canonical SMILES for [5-(4-methoxyphenyl)-2-methyl-3-oxo-1-[4-(trifluoromethyl)phenyl]pentyl]carbamic acid is COc1ccc(CCC(=O)C(C)C(NC(=O)O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-2-methyl-3-oxo-1-[4-(trifluoromethyl)phenyl]pentyl]carbamic acid?
The InChIKey is LYCVGGNZBCKZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-13(18(26)12-5-14-3-10-17(29-2)11-4-14)19(25-20(27)28)15-6-8-16(9-7-15)21(22,23)24/h3-4,6-11,13,19,25H,5,12H2,1-2H3,(H,27,28).
What are the key properties of [5-(4-methoxyphenyl)-2-methyl-3-oxo-1-[4-(trifluoromethyl)phenyl]pentyl]carbamic acid?
[5-(4-methoxyphenyl)-2-methyl-3-oxo-1-[4-(trifluoromethyl)phenyl]pentyl]carbamic acid has a molecular weight of 409.40 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-2-methyl-3-oxo-1-[4-(trifluoromethyl)phenyl]pentyl]carbamic acid is sourced from PubChem (CID 154072762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).