[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid

C25H21F6NO3 — CID 87304832

IUPAC[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid
SMILESO=C(O)N(CC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21F6NO3/c26-24(27,28)20-11-17(12-21(13-20)25(29,30)31)15-35-16-19(18-7-3-1-4-8-18)14-32(23(33)34)22-9-5-2-6-10-22/h1-13,19H,14-16H2,(H,33,34)
InChIKeyWHWMDYGCBWOBNR-UHFFFAOYSA-N
MW497.44 g/mol
LogP7.21
Rot. Bonds8

About [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid

[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid (PubChem CID 87304832) has the molecular formula C25H21F6NO3 and a molecular weight of 497.44 g/mol. Its IUPAC name is [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid.

Molecular Properties

Compound Name[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid
PubChem CID87304832
Molecular FormulaC25H21F6NO3
Molecular Weight497.44 g/mol
Exact Mass497.14
IUPAC Name[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid
SMILESO=C(O)N(CC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21F6NO3/c26-24(27,28)20-11-17(12-21(13-20)25(29,30)31)15-35-16-19(18-7-3-1-4-8-18)14-32(23(33)34)22-9-5-2-6-10-22/h1-13,19H,14-16H2,(H,33,34)
InChIKeyWHWMDYGCBWOBNR-UHFFFAOYSA-N
XLogP7.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.44
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid?
The IUPAC name of [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid (CID 87304832) is [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid.
What is the SMILES notation for [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid?
The canonical SMILES for [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid is O=C(O)N(CC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid?
The InChIKey is WHWMDYGCBWOBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6NO3/c26-24(27,28)20-11-17(12-21(13-20)25(29,30)31)15-35-16-19(18-7-3-1-4-8-18)14-32(23(33)34)22-9-5-2-6-10-22/h1-13,19H,14-16H2,(H,33,34).
What are the key properties of [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid?
[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid has a molecular weight of 497.44 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid is sourced from PubChem (CID 87304832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).