1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C23H19F3N4O — CID 46382288

IUPAC1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(CCc2nc3ccccc3[nH]2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O/c24-23(25,26)16-4-3-5-18(14-16)28-22(31)27-17-11-8-15(9-12-17)10-13-21-29-19-6-1-2-7-20(19)30-21/h1-9,11-12,14H,10,13H2,(H,29,30)(H2,27,28,31)
InChIKeyOJYJCJWYZIYDKQ-UHFFFAOYSA-N
MW424.43 g/mol
LogP6.01
Rot. Bonds5

About 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 46382288) has the molecular formula C23H19F3N4O and a molecular weight of 424.43 g/mol. Its IUPAC name is 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID46382288
Molecular FormulaC23H19F3N4O
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(CCc2nc3ccccc3[nH]2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O/c24-23(25,26)16-4-3-5-18(14-16)28-22(31)27-17-11-8-15(9-12-17)10-13-21-29-19-6-1-2-7-20(19)30-21/h1-9,11-12,14H,10,13H2,(H,29,30)(H2,27,28,31)
InChIKeyOJYJCJWYZIYDKQ-UHFFFAOYSA-N
XLogP6.01
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 46382288) is 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(CCc2nc3ccccc3[nH]2)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is OJYJCJWYZIYDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O/c24-23(25,26)16-4-3-5-18(14-16)28-22(31)27-17-11-8-15(9-12-17)10-13-21-29-19-6-1-2-7-20(19)30-21/h1-9,11-12,14H,10,13H2,(H,29,30)(H2,27,28,31).
What are the key properties of 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 424.43 g/mol, XLogP of 6.01, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46382288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).