[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

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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).