1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-3-(4-fluorophenyl)urea

C19H18F4N4O — CID 18753334

IUPAC1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-3-(4-fluorophenyl)urea
SMILESCC(C)(CNc1ccc(C#N)c(C(F)(F)F)c1)NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H18F4N4O/c1-18(2,27-17(28)26-14-7-4-13(20)5-8-14)11-25-15-6-3-12(10-24)16(9-15)19(21,22)23/h3-9,25H,11H2,1-2H3,(H2,26,27,28)
InChIKeyWHCMXDACYCNQDU-UHFFFAOYSA-N
MW394.37 g/mol
LogP4.73
Rot. Bonds5

About 1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-3-(4-fluorophenyl)urea

1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-3-(4-fluorophenyl)urea (PubChem CID 18753334) has the molecular formula C19H18F4N4O and a molecular weight of 394.37 g/mol. Its IUPAC name is 1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-3-(4-fluorophenyl)urea
PubChem CID18753334
Molecular FormulaC19H18F4N4O
Molecular Weight394.37 g/mol
Exact Mass394.14
IUPAC Name1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-3-(4-fluorophenyl)urea
SMILESCC(C)(CNc1ccc(C#N)c(C(F)(F)F)c1)NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H18F4N4O/c1-18(2,27-17(28)26-14-7-4-13(20)5-8-14)11-25-15-6-3-12(10-24)16(9-15)19(21,22)23/h3-9,25H,11H2,1-2H3,(H2,26,27,28)
InChIKeyWHCMXDACYCNQDU-UHFFFAOYSA-N
XLogP4.73
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-3-(4-fluorophenyl)urea (CID 18753334) is 1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-3-(4-fluorophenyl)urea is CC(C)(CNc1ccc(C#N)c(C(F)(F)F)c1)NC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-3-(4-fluorophenyl)urea?
The InChIKey is WHCMXDACYCNQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O/c1-18(2,27-17(28)26-14-7-4-13(20)5-8-14)11-25-15-6-3-12(10-24)16(9-15)19(21,22)23/h3-9,25H,11H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-3-(4-fluorophenyl)urea?
1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-3-(4-fluorophenyl)urea has a molecular weight of 394.37 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 18753334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).