[4-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methylcarbamic acid

C23H24F3NO5 — CID 151539738

IUPAC[4-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(COc2ccc(C(=O)CC3CCCC3)c(O)c2C(F)(F)F)cc1
InChIInChI=1S/C23H24F3NO5/c24-23(25,26)20-19(32-13-16-7-5-15(6-8-16)12-27-22(30)31)10-9-17(21(20)29)18(28)11-14-3-1-2-4-14/h5-10,14,27,29H,1-4,11-13H2,(H,30,31)
InChIKeyPYFLMSRPDDKNLS-UHFFFAOYSA-N
MW451.44 g/mol
LogP5.52
Rot. Bonds8

About [4-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methylcarbamic acid

[4-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methylcarbamic acid (PubChem CID 151539738) has the molecular formula C23H24F3NO5 and a molecular weight of 451.44 g/mol. Its IUPAC name is [4-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methylcarbamic acid
PubChem CID151539738
Molecular FormulaC23H24F3NO5
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC Name[4-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(COc2ccc(C(=O)CC3CCCC3)c(O)c2C(F)(F)F)cc1
InChIInChI=1S/C23H24F3NO5/c24-23(25,26)20-19(32-13-16-7-5-15(6-8-16)12-27-22(30)31)10-9-17(21(20)29)18(28)11-14-3-1-2-4-14/h5-10,14,27,29H,1-4,11-13H2,(H,30,31)
InChIKeyPYFLMSRPDDKNLS-UHFFFAOYSA-N
XLogP5.52
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [4-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methylcarbamic acid with MolForge

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Related Compounds

2-cyclohexyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 55447256
[3-[3-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]phenyl] formate
CID 126551914
N-[[3-[[4-acetyl-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]formamide;hydrochloride
CID 87458790
N-[4-[[(2-cyclohexylacetyl)amino]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 108933910
[3-[(cyclohexylmethylamino)methyl]phenyl]methylcarbamic acid
CID 68520941
2-cyclopentyl-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 114970289
4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid
CID 113265035
1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone
CID 91863406
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
[4-[[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methylphenyl]methyl-methylcarbamic acid
CID 151606628
[4-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-3-fluorophenyl] formate
CID 126551857
[5-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorophenyl] formate
CID 126551849

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methylcarbamic acid?
The IUPAC name of [4-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methylcarbamic acid (CID 151539738) is [4-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methylcarbamic acid.
What is the SMILES notation for [4-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methylcarbamic acid?
The canonical SMILES for [4-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methylcarbamic acid is O=C(O)NCc1ccc(COc2ccc(C(=O)CC3CCCC3)c(O)c2C(F)(F)F)cc1.
What is the InChIKey of [4-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methylcarbamic acid?
The InChIKey is PYFLMSRPDDKNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO5/c24-23(25,26)20-19(32-13-16-7-5-15(6-8-16)12-27-22(30)31)10-9-17(21(20)29)18(28)11-14-3-1-2-4-14/h5-10,14,27,29H,1-4,11-13H2,(H,30,31).
What are the key properties of [4-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methylcarbamic acid?
[4-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methylcarbamic acid has a molecular weight of 451.44 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methylcarbamic acid is sourced from PubChem (CID 151539738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).