1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea

C27H25F7N2O — CID 59459488

IUPAC1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea
SMILESCc1ccc([C@@](Cc2ccccc2)(NC(=O)NC(C)C)c2cc(F)cc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C27H25F7N2O/c1-16(2)35-24(37)36-25(15-18-7-5-4-6-8-18,19-10-9-17(3)23(14-19)27(32,33)34)20-11-21(26(29,30)31)13-22(28)12-20/h4-14,16H,15H2,1-3H3,(H2,35,36,37)/t25-/m1/s1
InChIKeyYANBMQMLLFJTKG-RUZDIDTESA-N
MW526.50 g/mol
LogP7.37
Rot. Bonds6

About 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea

1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea (PubChem CID 59459488) has the molecular formula C27H25F7N2O and a molecular weight of 526.50 g/mol. Its IUPAC name is 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea
PubChem CID59459488
Molecular FormulaC27H25F7N2O
Molecular Weight526.50 g/mol
Exact Mass526.19
IUPAC Name1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea
SMILESCc1ccc([C@@](Cc2ccccc2)(NC(=O)NC(C)C)c2cc(F)cc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C27H25F7N2O/c1-16(2)35-24(37)36-25(15-18-7-5-4-6-8-18,19-10-9-17(3)23(14-19)27(32,33)34)20-11-21(26(29,30)31)13-22(28)12-20/h4-14,16H,15H2,1-3H3,(H2,35,36,37)/t25-/m1/s1
InChIKeyYANBMQMLLFJTKG-RUZDIDTESA-N
XLogP7.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea (CID 59459488) is 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea is Cc1ccc([C@@](Cc2ccccc2)(NC(=O)NC(C)C)c2cc(F)cc(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea?
The InChIKey is YANBMQMLLFJTKG-RUZDIDTESA-N. The full InChI is InChI=1S/C27H25F7N2O/c1-16(2)35-24(37)36-25(15-18-7-5-4-6-8-18,19-10-9-17(3)23(14-19)27(32,33)34)20-11-21(26(29,30)31)13-22(28)12-20/h4-14,16H,15H2,1-3H3,(H2,35,36,37)/t25-/m1/s1.
What are the key properties of 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea?
1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea has a molecular weight of 526.50 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea is sourced from PubChem (CID 59459488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).