1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea

C19H16ClF3N4O — CID 172916328

IUPAC1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1CCCl)Nc1cc(C(F)(F)F)ccc1-n1ccnc1
InChIInChI=1S/C19H16ClF3N4O/c20-8-7-13-3-1-2-4-15(13)25-18(28)26-16-11-14(19(21,22)23)5-6-17(16)27-10-9-24-12-27/h1-6,9-12H,7-8H2,(H2,25,26,28)
InChIKeyGSLBVRNWVUGBKJ-UHFFFAOYSA-N
MW408.81 g/mol
LogP5.32
Rot. Bonds5

About 1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea

1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 172916328) has the molecular formula C19H16ClF3N4O and a molecular weight of 408.81 g/mol. Its IUPAC name is 1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID172916328
Molecular FormulaC19H16ClF3N4O
Molecular Weight408.81 g/mol
Exact Mass408.10
IUPAC Name1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1CCCl)Nc1cc(C(F)(F)F)ccc1-n1ccnc1
InChIInChI=1S/C19H16ClF3N4O/c20-8-7-13-3-1-2-4-15(13)25-18(28)26-16-11-14(19(21,22)23)5-6-17(16)27-10-9-24-12-27/h1-6,9-12H,7-8H2,(H2,25,26,28)
InChIKeyGSLBVRNWVUGBKJ-UHFFFAOYSA-N
XLogP5.32
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.81
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]cyclobutanecarboxamide
CID 172916327
1-chloro-3-[2-imidazol-1-yl-5-(trifluoromethyl)anilino]propan-2-ol
CID 168637796
1-(2,4-difluorophenyl)-3-(2-imidazol-1-ylphenyl)urea
CID 12911664
N-diphenylphosphinothioyl-2-imidazol-1-yl-5-(trifluoromethyl)aniline
CID 5096428
methyl N-[3-hydroxy-6-[4-[[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,2-dihydrobenzimidazol-2-yl]carbamate
CID 68977692
N-(2-imidazol-1-ylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 78899801
1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[(2-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 112835929
1-[2-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-(4-chlorophenyl)urea
CID 5092912
2-imidazol-1-yl-5-(trifluoromethyl)benzenecarbothioamide
CID 43331299
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea
CID 139246694
N-(2-imidazol-1-ylphenyl)imidazole-1-carboxamide
CID 81257478
2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid
CID 139444181

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea (CID 172916328) is 1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea is O=C(Nc1ccccc1CCCl)Nc1cc(C(F)(F)F)ccc1-n1ccnc1.
What is the InChIKey of 1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is GSLBVRNWVUGBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O/c20-8-7-13-3-1-2-4-15(13)25-18(28)26-16-11-14(19(21,22)23)5-6-17(16)27-10-9-24-12-27/h1-6,9-12H,7-8H2,(H2,25,26,28).
What are the key properties of 1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea?
1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 408.81 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloroethyl)phenyl]-3-[2-imidazol-1-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 172916328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).