1-[[C,N-bis(4-chlorophenyl)carbonimidoyl]amino]-1-[4-(trifluoromethoxy)phenyl]urea

C21H15Cl2F3N4O2 — CID 54227532

IUPAC1-[[C,N-bis(4-chlorophenyl)carbonimidoyl]amino]-1-[4-(trifluoromethoxy)phenyl]urea
SMILESNC(=O)N(N/C(=N/c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H15Cl2F3N4O2/c22-14-3-1-13(2-4-14)19(28-16-7-5-15(23)6-8-16)29-30(20(27)31)17-9-11-18(12-10-17)32-21(24,25)26/h1-12H,(H2,27,31)(H,28,29)
InChIKeyQGXPGZJUSKXSEF-UHFFFAOYSA-N
MW483.28 g/mol
LogP6.06
Rot. Bonds4

About 1-[[C,N-bis(4-chlorophenyl)carbonimidoyl]amino]-1-[4-(trifluoromethoxy)phenyl]urea

1-[[C,N-bis(4-chlorophenyl)carbonimidoyl]amino]-1-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 54227532) has the molecular formula C21H15Cl2F3N4O2 and a molecular weight of 483.28 g/mol. Its IUPAC name is 1-[[C,N-bis(4-chlorophenyl)carbonimidoyl]amino]-1-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[[C,N-bis(4-chlorophenyl)carbonimidoyl]amino]-1-[4-(trifluoromethoxy)phenyl]urea
PubChem CID54227532
Molecular FormulaC21H15Cl2F3N4O2
Molecular Weight483.28 g/mol
Exact Mass482.05
IUPAC Name1-[[C,N-bis(4-chlorophenyl)carbonimidoyl]amino]-1-[4-(trifluoromethoxy)phenyl]urea
SMILESNC(=O)N(N/C(=N/c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H15Cl2F3N4O2/c22-14-3-1-13(2-4-14)19(28-16-7-5-15(23)6-8-16)29-30(20(27)31)17-9-11-18(12-10-17)32-21(24,25)26/h1-12H,(H2,27,31)(H,28,29)
InChIKeyQGXPGZJUSKXSEF-UHFFFAOYSA-N
XLogP6.06
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.28
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 3021169
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-chlorobenzoate
CID 2444631
1-cyano-2-[4-(trifluoromethoxy)phenyl]guanidine
CID 134398637
2,4-dichloro-N'-[4-(trifluoromethoxy)benzoyl]benzohydrazide
CID 2744744
4-chloro-N'-(4-chlorophenyl)benzenecarboximidamide
CID 11737167
3-(4-chlorophenyl)-2-cyano-N-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 19817673
3-[[4-[[4-(cyclohexen-1-yl)-N-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 67489096
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2419920
N-chloro-N-[4-(trifluoromethoxy)phenyl]hydroxylamine
CID 145273685
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate
CID 59754625
2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone
CID 19915312

Frequently Asked Questions

What is the IUPAC name of 1-[[C,N-bis(4-chlorophenyl)carbonimidoyl]amino]-1-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[[C,N-bis(4-chlorophenyl)carbonimidoyl]amino]-1-[4-(trifluoromethoxy)phenyl]urea (CID 54227532) is 1-[[C,N-bis(4-chlorophenyl)carbonimidoyl]amino]-1-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[[C,N-bis(4-chlorophenyl)carbonimidoyl]amino]-1-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[[C,N-bis(4-chlorophenyl)carbonimidoyl]amino]-1-[4-(trifluoromethoxy)phenyl]urea is NC(=O)N(N/C(=N/c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[[C,N-bis(4-chlorophenyl)carbonimidoyl]amino]-1-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is QGXPGZJUSKXSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N4O2/c22-14-3-1-13(2-4-14)19(28-16-7-5-15(23)6-8-16)29-30(20(27)31)17-9-11-18(12-10-17)32-21(24,25)26/h1-12H,(H2,27,31)(H,28,29).
What are the key properties of 1-[[C,N-bis(4-chlorophenyl)carbonimidoyl]amino]-1-[4-(trifluoromethoxy)phenyl]urea?
1-[[C,N-bis(4-chlorophenyl)carbonimidoyl]amino]-1-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 483.28 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[C,N-bis(4-chlorophenyl)carbonimidoyl]amino]-1-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 54227532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).