1-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

C20H20F4N4O2 — CID 78889623

IUPAC1-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESO=C(NCCOCC(F)(F)F)NC(Cn1cnc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C20H20F4N4O2/c21-15-7-5-14(6-8-15)17(11-28-13-26-16-3-1-2-4-18(16)28)27-19(29)25-9-10-30-12-20(22,23)24/h1-8,13,17H,9-12H2,(H2,25,27,29)
InChIKeyDPDDYMBMCFKKFR-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.79
Rot. Bonds8

About 1-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

1-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (PubChem CID 78889623) has the molecular formula C20H20F4N4O2 and a molecular weight of 424.40 g/mol. Its IUPAC name is 1-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.

Molecular Properties

Compound Name1-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
PubChem CID78889623
Molecular FormulaC20H20F4N4O2
Molecular Weight424.40 g/mol
Exact Mass424.15
IUPAC Name1-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESO=C(NCCOCC(F)(F)F)NC(Cn1cnc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C20H20F4N4O2/c21-15-7-5-14(6-8-15)17(11-28-13-26-16-3-1-2-4-18(16)28)27-19(29)25-9-10-30-12-20(22,23)24/h1-8,13,17H,9-12H2,(H2,25,27,29)
InChIKeyDPDDYMBMCFKKFR-UHFFFAOYSA-N
XLogP3.79
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(1S)-2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]acetamide
CID 124701161
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-2-methoxyacetamide
CID 71941395
1-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(4-methoxyphenyl)urea
CID 55806426
N-[(1S)-2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]azetidine-1-carboxamide
CID 94103478
N-[2-[[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]cyclopentanecarboxamide
CID 86933208
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 119851641
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-2-(3-methoxy-4-methylphenyl)acetamide
CID 55795820
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 55795679
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 55795660
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55795787
(2S,5R)-5-(aminomethyl)-N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]oxolane-2-carboxamide
CID 120798252
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide
CID 55795556

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The IUPAC name of 1-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (CID 78889623) is 1-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.
What is the SMILES notation for 1-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The canonical SMILES for 1-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is O=C(NCCOCC(F)(F)F)NC(Cn1cnc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of 1-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The InChIKey is DPDDYMBMCFKKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O2/c21-15-7-5-14(6-8-15)17(11-28-13-26-16-3-1-2-4-18(16)28)27-19(29)25-9-10-30-12-20(22,23)24/h1-8,13,17H,9-12H2,(H2,25,27,29).
What are the key properties of 1-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
1-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea has a molecular weight of 424.40 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is sourced from PubChem (CID 78889623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).