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

C16H9ClF6N4O — CID 10216527

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2[nH]c(C(F)(F)F)nc12
InChIInChI=1S/C16H9ClF6N4O/c17-9-5-4-7(6-8(9)15(18,19)20)24-14(28)26-11-3-1-2-10-12(11)27-13(25-10)16(21,22)23/h1-6H,(H,25,27)(H2,24,26,28)
InChIKeyXYUBWZQJSZMHLF-UHFFFAOYSA-N
MW422.72 g/mol
LogP5.90
Rot. Bonds2

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]urea (PubChem CID 10216527) has the molecular formula C16H9ClF6N4O and a molecular weight of 422.72 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]urea
PubChem CID10216527
Molecular FormulaC16H9ClF6N4O
Molecular Weight422.72 g/mol
Exact Mass422.04
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2[nH]c(C(F)(F)F)nc12
InChIInChI=1S/C16H9ClF6N4O/c17-9-5-4-7(6-8(9)15(18,19)20)24-14(28)26-11-3-1-2-10-12(11)27-13(25-10)16(21,22)23/h1-6H,(H,25,27)(H2,24,26,28)
InChIKeyXYUBWZQJSZMHLF-UHFFFAOYSA-N
XLogP5.90
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.72
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]urea (CID 10216527) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2[nH]c(C(F)(F)F)nc12.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]urea?
The InChIKey is XYUBWZQJSZMHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF6N4O/c17-9-5-4-7(6-8(9)15(18,19)20)24-14(28)26-11-3-1-2-10-12(11)27-13(25-10)16(21,22)23/h1-6H,(H,25,27)(H2,24,26,28).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]urea has a molecular weight of 422.72 g/mol, XLogP of 5.90, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]urea is sourced from PubChem (CID 10216527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).