1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(2-methyl-1-pyridin-4-ylbenzimidazol-4-yl)urea

C22H18F3N5O2 — CID 15604339

IUPAC1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(2-methyl-1-pyridin-4-ylbenzimidazol-4-yl)urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc2c1nc(C)n2-c1ccncc1
InChIInChI=1S/C22H18F3N5O2/c1-13-27-20-16(4-3-5-18(20)30(13)15-8-10-26-11-9-15)28-21(31)29-17-12-14(22(23,24)25)6-7-19(17)32-2/h3-12H,1-2H3,(H2,28,29,31)
InChIKeySHRXIHYMPOYKJD-UHFFFAOYSA-N
MW441.41 g/mol
LogP5.40
Rot. Bonds4

About 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(2-methyl-1-pyridin-4-ylbenzimidazol-4-yl)urea

1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(2-methyl-1-pyridin-4-ylbenzimidazol-4-yl)urea (PubChem CID 15604339) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(2-methyl-1-pyridin-4-ylbenzimidazol-4-yl)urea.

Molecular Properties

Compound Name1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(2-methyl-1-pyridin-4-ylbenzimidazol-4-yl)urea
PubChem CID15604339
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(2-methyl-1-pyridin-4-ylbenzimidazol-4-yl)urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc2c1nc(C)n2-c1ccncc1
InChIInChI=1S/C22H18F3N5O2/c1-13-27-20-16(4-3-5-18(20)30(13)15-8-10-26-11-9-15)28-21(31)29-17-12-14(22(23,24)25)6-7-19(17)32-2/h3-12H,1-2H3,(H2,28,29,31)
InChIKeySHRXIHYMPOYKJD-UHFFFAOYSA-N
XLogP5.40
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-3-(2-methyl-1-pyridin-4-ylindol-4-yl)urea
CID 174536267
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 86609606
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[1-[(3-methyl-4-pyridinyl)methyl]indol-4-yl]urea
CID 162541440
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[(4-pyridin-4-ylimidazol-1-yl)methyl]phenyl]urea
CID 11605154
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(2-pyridin-4-ylimidazol-1-yl)-2-(trifluoromethyl)phenyl]urea
CID 11511958
1-(2-fluoro-6-iodophenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 171063040
1-(3,5-dichlorophenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 54332053
1-(2-bromothiophen-3-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 138720410
1-(5-tert-butyl-2-methoxyphenyl)-3-(pyridin-4-ylmethyl)urea
CID 10380868
N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(6-oxopyrimidin-1-yl)acetamide
CID 121064198
1-(2-methyl-1-pyridin-4-ylindol-4-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 174536266
1-[4-(2-methoxy-6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 10391196

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(2-methyl-1-pyridin-4-ylbenzimidazol-4-yl)urea?
The IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(2-methyl-1-pyridin-4-ylbenzimidazol-4-yl)urea (CID 15604339) is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(2-methyl-1-pyridin-4-ylbenzimidazol-4-yl)urea.
What is the SMILES notation for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(2-methyl-1-pyridin-4-ylbenzimidazol-4-yl)urea?
The canonical SMILES for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(2-methyl-1-pyridin-4-ylbenzimidazol-4-yl)urea is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc2c1nc(C)n2-c1ccncc1.
What is the InChIKey of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(2-methyl-1-pyridin-4-ylbenzimidazol-4-yl)urea?
The InChIKey is SHRXIHYMPOYKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-13-27-20-16(4-3-5-18(20)30(13)15-8-10-26-11-9-15)28-21(31)29-17-12-14(22(23,24)25)6-7-19(17)32-2/h3-12H,1-2H3,(H2,28,29,31).
What are the key properties of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(2-methyl-1-pyridin-4-ylbenzimidazol-4-yl)urea?
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(2-methyl-1-pyridin-4-ylbenzimidazol-4-yl)urea has a molecular weight of 441.41 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(2-methyl-1-pyridin-4-ylbenzimidazol-4-yl)urea is sourced from PubChem (CID 15604339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).