1-[3-[5-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride

C22H17ClF4N4O — CID 68595951

IUPAC1-[3-[5-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride
SMILESCl.O=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4ccc(F)cc4)ccc32)c1
InChIInChI=1S/C22H16F4N4O.ClH/c23-16-7-4-14(5-8-16)15-6-9-20-19(10-15)28-13-30(20)18-3-1-2-17(11-18)29-21(31)27-12-22(24,25)26;/h1-11,13H,12H2,(H2,27,29,31);1H
InChIKeyAILYTFDJFFAXGM-UHFFFAOYSA-N
MW464.85 g/mol
LogP5.94
Rot. Bonds4

About 1-[3-[5-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride

1-[3-[5-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride (PubChem CID 68595951) has the molecular formula C22H17ClF4N4O and a molecular weight of 464.85 g/mol. Its IUPAC name is 1-[3-[5-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[3-[5-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride
PubChem CID68595951
Molecular FormulaC22H17ClF4N4O
Molecular Weight464.85 g/mol
Exact Mass464.10
IUPAC Name1-[3-[5-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride
SMILESCl.O=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4ccc(F)cc4)ccc32)c1
InChIInChI=1S/C22H16F4N4O.ClH/c23-16-7-4-14(5-8-16)15-6-9-20-19(10-15)28-13-30(20)18-3-1-2-17(11-18)29-21(31)27-12-22(24,25)26;/h1-11,13H,12H2,(H2,27,29,31);1H
InChIKeyAILYTFDJFFAXGM-UHFFFAOYSA-N
XLogP5.94
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.85
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[6-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321002
N-(pyridin-3-ylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide
CID 57386158
N-[3-(5-bromobenzimidazol-1-yl)phenyl]-4,4,4-trifluorobutanamide
CID 147075477
N-(cyclopropylmethyl)-3-[1-[3-(4,4,4-trifluorobutanoylamino)phenyl]benzimidazol-5-yl]benzamide
CID 147423324
2-cyclopropyl-1-[4-[4-[1-[3-[(2,2,2-trifluoroethylamino)methylamino]phenyl]benzimidazol-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 123972686
1-(3-ethoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 47332046
N-[3-[5-(hydroxymethyl)benzimidazol-1-yl]phenyl]prop-2-enamide
CID 141389788
N-methyl-N-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]acetamide
CID 118788732
4-[1-(4-fluorophenyl)benzimidazol-5-yl]-N-(2-piperidin-1-ylethyl)benzamide
CID 11590339
4-fluoro-N-[3-[(2,2,2-trifluoroethylcarbamoylamino)methyl]phenyl]benzamide
CID 47066077
N-[3-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]formamide
CID 54189949
1-[2-fluoro-5-[7-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321126

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
The IUPAC name of 1-[3-[5-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride (CID 68595951) is 1-[3-[5-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride.
What is the SMILES notation for 1-[3-[5-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
The canonical SMILES for 1-[3-[5-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride is Cl.O=C(NCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4ccc(F)cc4)ccc32)c1.
What is the InChIKey of 1-[3-[5-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
The InChIKey is AILYTFDJFFAXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O.ClH/c23-16-7-4-14(5-8-16)15-6-9-20-19(10-15)28-13-30(20)18-3-1-2-17(11-18)29-21(31)27-12-22(24,25)26;/h1-11,13H,12H2,(H2,27,29,31);1H.
What are the key properties of 1-[3-[5-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
1-[3-[5-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride has a molecular weight of 464.85 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(4-fluorophenyl)benzimidazol-1-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride is sourced from PubChem (CID 68595951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).