1-(4-chlorophenyl)-3-[4-[C-methyl-N-[4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]urea

C22H18ClF3N4O — CID 3694395

IUPAC1-(4-chlorophenyl)-3-[4-[C-methyl-N-[4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]urea
SMILESCC(=NNc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18ClF3N4O/c1-14(29-30-20-10-4-16(5-11-20)22(24,25)26)15-2-8-18(9-3-15)27-21(31)28-19-12-6-17(23)7-13-19/h2-13,30H,1H3,(H2,27,28,31)
InChIKeyRXSWWHXWHRQCRM-UHFFFAOYSA-N
MW446.86 g/mol
LogP6.84
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[4-[C-methyl-N-[4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]urea

1-(4-chlorophenyl)-3-[4-[C-methyl-N-[4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]urea (PubChem CID 3694395) has the molecular formula C22H18ClF3N4O and a molecular weight of 446.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[C-methyl-N-[4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-[C-methyl-N-[4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]urea
PubChem CID3694395
Molecular FormulaC22H18ClF3N4O
Molecular Weight446.86 g/mol
Exact Mass446.11
IUPAC Name1-(4-chlorophenyl)-3-[4-[C-methyl-N-[4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]urea
SMILESCC(=NNc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18ClF3N4O/c1-14(29-30-20-10-4-16(5-11-20)22(24,25)26)15-2-8-18(9-3-15)27-21(31)28-19-12-6-17(23)7-13-19/h2-13,30H,1H3,(H2,27,28,31)
InChIKeyRXSWWHXWHRQCRM-UHFFFAOYSA-N
XLogP6.84
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.86
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(1-phenylethylideneamino)aniline
CID 78572712
4-[(Z)-N-(4-chloroanilino)-C-methylcarbonimidoyl]-N,N-dimethylaniline
CID 9015378
1-(4-chlorophenyl)-3-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 123405772
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282
4-[(2E)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]benzenesulfonamide
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1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
N-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 139245860
4-[(2Z)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 6083934
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6007515
N-[4-(N-anilino-C-methylcarbonimidoyl)phenyl]benzamide
CID 3561745
N-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)benzamide
CID 2083480
N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-4-hydroxybenzamide
CID 4051552

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[C-methyl-N-[4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-[C-methyl-N-[4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]urea (CID 3694395) is 1-(4-chlorophenyl)-3-[4-[C-methyl-N-[4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[C-methyl-N-[4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[C-methyl-N-[4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]urea is CC(=NNc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[C-methyl-N-[4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]urea?
The InChIKey is RXSWWHXWHRQCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O/c1-14(29-30-20-10-4-16(5-11-20)22(24,25)26)15-2-8-18(9-3-15)27-21(31)28-19-12-6-17(23)7-13-19/h2-13,30H,1H3,(H2,27,28,31).
What are the key properties of 1-(4-chlorophenyl)-3-[4-[C-methyl-N-[4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]urea?
1-(4-chlorophenyl)-3-[4-[C-methyl-N-[4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]urea has a molecular weight of 446.86 g/mol, XLogP of 6.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-[C-methyl-N-[4-(trifluoromethyl)anilino]carbonimidoyl]phenyl]urea is sourced from PubChem (CID 3694395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).