1-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea

C24H19F7N2O2 — CID 22261802

IUPAC1-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(F)cc1
InChIInChI=1S/C24H19F7N2O2/c25-18-9-3-15(4-10-18)21(34)20(13-14-1-5-16(6-2-14)23(26,27)28)33-22(35)32-19-11-7-17(8-12-19)24(29,30)31/h1-12,20-21,34H,13H2,(H2,32,33,35)
InChIKeyIKRUELCCRRTCEU-UHFFFAOYSA-N
MW500.41 g/mol
LogP6.33
Rot. Bonds6

About 1-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 22261802) has the molecular formula C24H19F7N2O2 and a molecular weight of 500.41 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID22261802
Molecular FormulaC24H19F7N2O2
Molecular Weight500.41 g/mol
Exact Mass500.13
IUPAC Name1-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(F)cc1
InChIInChI=1S/C24H19F7N2O2/c25-18-9-3-15(4-10-18)21(34)20(13-14-1-5-16(6-2-14)23(26,27)28)33-22(35)32-19-11-7-17(8-12-19)24(29,30)31/h1-12,20-21,34H,13H2,(H2,32,33,35)
InChIKeyIKRUELCCRRTCEU-UHFFFAOYSA-N
XLogP6.33
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 22261802) is 1-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is IKRUELCCRRTCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F7N2O2/c25-18-9-3-15(4-10-18)21(34)20(13-14-1-5-16(6-2-14)23(26,27)28)33-22(35)32-19-11-7-17(8-12-19)24(29,30)31/h1-12,20-21,34H,13H2,(H2,32,33,35).
What are the key properties of 1-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 500.41 g/mol, XLogP of 6.33, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 22261802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).