1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea

C19H18F4N4O — CID 18753317

IUPAC1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea
SMILESN#Cc1ccc(NCCCCNC(=O)Nc2ccc(F)cc2)cc1C(F)(F)F
InChIInChI=1S/C19H18F4N4O/c20-14-4-7-15(8-5-14)27-18(28)26-10-2-1-9-25-16-6-3-13(12-24)17(11-16)19(21,22)23/h3-8,11,25H,1-2,9-10H2,(H2,26,27,28)
InChIKeyPVGGVBNJBGPNAX-UHFFFAOYSA-N
MW394.37 g/mol
LogP4.73
Rot. Bonds7

About 1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea

1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea (PubChem CID 18753317) has the molecular formula C19H18F4N4O and a molecular weight of 394.37 g/mol. Its IUPAC name is 1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea
PubChem CID18753317
Molecular FormulaC19H18F4N4O
Molecular Weight394.37 g/mol
Exact Mass394.14
IUPAC Name1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea
SMILESN#Cc1ccc(NCCCCNC(=O)Nc2ccc(F)cc2)cc1C(F)(F)F
InChIInChI=1S/C19H18F4N4O/c20-14-4-7-15(8-5-14)27-18(28)26-10-2-1-9-25-16-6-3-13(12-24)17(11-16)19(21,22)23/h3-8,11,25H,1-2,9-10H2,(H2,26,27,28)
InChIKeyPVGGVBNJBGPNAX-UHFFFAOYSA-N
XLogP4.73
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 65484163
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 115637530
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea
CID 154749442
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111475550
1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea
CID 121259698
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-oxopropanamide
CID 143610755
4-(3-cyclopentylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 106011514
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea (CID 18753317) is 1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea is N#Cc1ccc(NCCCCNC(=O)Nc2ccc(F)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea?
The InChIKey is PVGGVBNJBGPNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O/c20-14-4-7-15(8-5-14)27-18(28)26-10-2-1-9-25-16-6-3-13(12-24)17(11-16)19(21,22)23/h3-8,11,25H,1-2,9-10H2,(H2,26,27,28).
What are the key properties of 1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea?
1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea has a molecular weight of 394.37 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 18753317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).