5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]-1,3-dihydrobenzimidazol-2-one

C21H16F3N3O3 — CID 70682283

IUPAC5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(Oc3cccc(NCc4cccc(OC(F)(F)F)c4)c3)cc2[nH]1
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)30-17-6-1-3-13(9-17)12-25-14-4-2-5-15(10-14)29-16-7-8-18-19(11-16)27-20(28)26-18/h1-11,25H,12H2,(H2,26,27,28)
InChIKeyCSDFWNHOHKGIOH-UHFFFAOYSA-N
MW415.37 g/mol
LogP5.16
Rot. Bonds6

About 5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]-1,3-dihydrobenzimidazol-2-one

5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]-1,3-dihydrobenzimidazol-2-one (PubChem CID 70682283) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is 5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]-1,3-dihydrobenzimidazol-2-one
PubChem CID70682283
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(Oc3cccc(NCc4cccc(OC(F)(F)F)c4)c3)cc2[nH]1
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)30-17-6-1-3-13(9-17)12-25-14-4-2-5-15(10-14)29-16-7-8-18-19(11-16)27-20(28)26-18/h1-11,25H,12H2,(H2,26,27,28)
InChIKeyCSDFWNHOHKGIOH-UHFFFAOYSA-N
XLogP5.16
TPSA79.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.37
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]-1,3-dihydrobenzimidazol-2-one (CID 70682283) is 5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(Oc3cccc(NCc4cccc(OC(F)(F)F)c4)c3)cc2[nH]1.
What is the InChIKey of 5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is CSDFWNHOHKGIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c22-21(23,24)30-17-6-1-3-13(9-17)12-25-14-4-2-5-15(10-14)29-16-7-8-18-19(11-16)27-20(28)26-18/h1-11,25H,12H2,(H2,26,27,28).
What are the key properties of 5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]-1,3-dihydrobenzimidazol-2-one?
5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 415.37 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 70682283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).