1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea

C20H21F3N4O — CID 78888129

IUPAC1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(C)C(NC(=O)NCc1cccc(C(F)(F)F)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H21F3N4O/c1-12(2)17(18-25-15-8-3-4-9-16(15)26-18)27-19(28)24-11-13-6-5-7-14(10-13)20(21,22)23/h3-10,12,17H,11H2,1-2H3,(H,25,26)(H2,24,27,28)
InChIKeySOKJXFDUNOYKMC-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.78
Rot. Bonds5

About 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea

1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 78888129) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID78888129
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC Name1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(C)C(NC(=O)NCc1cccc(C(F)(F)F)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H21F3N4O/c1-12(2)17(18-25-15-8-3-4-9-16(15)26-18)27-19(28)24-11-13-6-5-7-14(10-13)20(21,22)23/h3-10,12,17H,11H2,1-2H3,(H,25,26)(H2,24,27,28)
InChIKeySOKJXFDUNOYKMC-UHFFFAOYSA-N
XLogP4.78
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 78888243
1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]urea
CID 112831749
1-[1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 2906148
1-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea
CID 124505879
1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea
CID 122133776
(2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 28880698
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55344925
2-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide
CID 119854033
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-methylbutanamide
CID 47141201
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]butanamide
CID 47100277
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 51205905
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide
CID 36505459

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 78888129) is 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea is CC(C)C(NC(=O)NCc1cccc(C(F)(F)F)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is SOKJXFDUNOYKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O/c1-12(2)17(18-25-15-8-3-4-9-16(15)26-18)27-19(28)24-11-13-6-5-7-14(10-13)20(21,22)23/h3-10,12,17H,11H2,1-2H3,(H,25,26)(H2,24,27,28).
What are the key properties of 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 390.41 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 78888129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).