1-[(E)-[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea

C24H16F6N4O2 — CID 11663435

IUPAC1-[(E)-[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESN#Cc1ccc(C/C(=N\NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H16F6N4O2/c25-23(26,27)18-7-5-17(6-8-18)21(13-15-1-3-16(14-31)4-2-15)33-34-22(35)32-19-9-11-20(12-10-19)36-24(28,29)30/h1-12H,13H2,(H2,32,34,35)/b33-21+
InChIKeyJTAZAKARCCIMSM-QNKGDIEWSA-N
MW506.41 g/mol
LogP6.24
Rot. Bonds6

About 1-[(E)-[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea

1-[(E)-[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 11663435) has the molecular formula C24H16F6N4O2 and a molecular weight of 506.41 g/mol. Its IUPAC name is 1-[(E)-[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(E)-[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID11663435
Molecular FormulaC24H16F6N4O2
Molecular Weight506.41 g/mol
Exact Mass506.12
IUPAC Name1-[(E)-[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESN#Cc1ccc(C/C(=N\NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H16F6N4O2/c25-23(26,27)18-7-5-17(6-8-18)21(13-15-1-3-16(14-31)4-2-15)33-34-22(35)32-19-9-11-20(12-10-19)36-24(28,29)30/h1-12H,13H2,(H2,32,34,35)/b33-21+
InChIKeyJTAZAKARCCIMSM-QNKGDIEWSA-N
XLogP6.24
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.41
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(E)-[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

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Related Compounds

Metaflumizone
CID 11614934
Metaflumizone, (Z)-
CID 9827529
Hydrazinecarboxamide, 2-[2-(4-cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]-N-[4-(trifluoromethoxy)phenyl]-
CID 20056430
Propiophenone, 3-(diethylamino)-, 4-(p-methoxyphenyl)semicarbazone, hydrochloride
CID 24843878
Propiophenone, 3-(dimethylamino)-, 4-(p-methoxyphenyl)semicarbazone, hydrochloride
CID 24843887
Amitraz mixture with metaflumizone
CID 121488162
1-[(E)-1-(4-methylphenyl)ethylideneamino]-3-(2-phenoxyphenyl)urea
CID 76322959
1-[[2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-3-[4-(trifluoromethoxy)phenyl]urea
CID 9914227
N-[4-[bromo(difluoro)methoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 13235758
5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 13274986
N,5-bis[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 13274989
5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 13274990

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(E)-[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea (CID 11663435) is 1-[(E)-[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(E)-[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(E)-[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea is N#Cc1ccc(C/C(=N\NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[(E)-[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is JTAZAKARCCIMSM-QNKGDIEWSA-N. The full InChI is InChI=1S/C24H16F6N4O2/c25-23(26,27)18-7-5-17(6-8-18)21(13-15-1-3-16(14-31)4-2-15)33-34-22(35)32-19-9-11-20(12-10-19)36-24(28,29)30/h1-12H,13H2,(H2,32,34,35)/b33-21+.
What are the key properties of 1-[(E)-[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[(E)-[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 506.41 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11663435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).