1-[2-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-chlorophenyl)urea

C21H14ClF3N4O — CID 5092912

IUPAC1-[2-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)ccc1-n1cnc2ccccc21
InChIInChI=1S/C21H14ClF3N4O/c22-14-6-8-15(9-7-14)27-20(30)28-17-11-13(21(23,24)25)5-10-19(17)29-12-26-16-3-1-2-4-18(16)29/h1-12H,(H2,27,28,30)
InChIKeyPPCGTNKJJIKGDH-UHFFFAOYSA-N
MW430.82 g/mol
LogP6.34
Rot. Bonds3

About 1-[2-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-chlorophenyl)urea

1-[2-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-chlorophenyl)urea (PubChem CID 5092912) has the molecular formula C21H14ClF3N4O and a molecular weight of 430.82 g/mol. Its IUPAC name is 1-[2-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[2-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-chlorophenyl)urea
PubChem CID5092912
Molecular FormulaC21H14ClF3N4O
Molecular Weight430.82 g/mol
Exact Mass430.08
IUPAC Name1-[2-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)ccc1-n1cnc2ccccc21
InChIInChI=1S/C21H14ClF3N4O/c22-14-6-8-15(9-7-14)27-20(30)28-17-11-13(21(23,24)25)5-10-19(17)29-12-26-16-3-1-2-4-18(16)29/h1-12H,(H2,27,28,30)
InChIKeyPPCGTNKJJIKGDH-UHFFFAOYSA-N
XLogP6.34
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.82
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(benzimidazol-1-yl)phenyl]-3-[3-tert-butyl-1-(2-fluorophenyl)pyrazol-5-yl]urea
CID 130424406
1-[4-[(4-chloroimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 143211399
1-(4-chlorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 727784
2-(benzimidazol-1-yl)-4-chlorobenzoic acid
CID 63082519
1-[4-(benzimidazol-1-yl)phenyl]-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea
CID 130424613
5-amino-1-[4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazole-4-carboxamide
CID 11590915
2-[4-(benzimidazol-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 67021639
1-(4-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17300332
N-(4-chlorophenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]oxamide
CID 108987079
1-(3-chloro-4-methylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 17262540
1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61315174
1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea
CID 172916328

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[2-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-chlorophenyl)urea (CID 5092912) is 1-[2-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[2-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[2-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-chlorophenyl)urea is O=C(Nc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)ccc1-n1cnc2ccccc21.
What is the InChIKey of 1-[2-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-chlorophenyl)urea?
The InChIKey is PPCGTNKJJIKGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O/c22-14-6-8-15(9-7-14)27-20(30)28-17-11-13(21(23,24)25)5-10-19(17)29-12-26-16-3-1-2-4-18(16)29/h1-12H,(H2,27,28,30).
What are the key properties of 1-[2-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-chlorophenyl)urea?
1-[2-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-chlorophenyl)urea has a molecular weight of 430.82 g/mol, XLogP of 6.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 5092912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).