N-[5-(3-hydroxyoxetan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C21H20F3N3O4 — CID 126689346

IUPACN-[5-(3-hydroxyoxetan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(C3(O)COC3)ccc2n1CCCO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O4/c22-21(23,24)15-4-1-3-13(9-15)18(29)26-19-25-16-10-14(20(30)11-31-12-20)5-6-17(16)27(19)7-2-8-28/h1,3-6,9-10,28,30H,2,7-8,11-12H2,(H,25,26,29)
InChIKeyXPEPPKOZZUNDDG-UHFFFAOYSA-N
MW435.40 g/mol
LogP2.91
Rot. Bonds6

About N-[5-(3-hydroxyoxetan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[5-(3-hydroxyoxetan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126689346) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is N-[5-(3-hydroxyoxetan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(3-hydroxyoxetan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126689346
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC NameN-[5-(3-hydroxyoxetan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(C3(O)COC3)ccc2n1CCCO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O4/c22-21(23,24)15-4-1-3-13(9-15)18(29)26-19-25-16-10-14(20(30)11-31-12-20)5-6-17(16)27(19)7-2-8-28/h1,3-6,9-10,28,30H,2,7-8,11-12H2,(H,25,26,29)
InChIKeyXPEPPKOZZUNDDG-UHFFFAOYSA-N
XLogP2.91
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-hydroxyoxetan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(3-hydroxyoxetan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126689346) is N-[5-(3-hydroxyoxetan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(3-hydroxyoxetan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(3-hydroxyoxetan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(C3(O)COC3)ccc2n1CCCO)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[5-(3-hydroxyoxetan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is XPEPPKOZZUNDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c22-21(23,24)15-4-1-3-13(9-15)18(29)26-19-25-16-10-14(20(30)11-31-12-20)5-6-17(16)27(19)7-2-8-28/h1,3-6,9-10,28,30H,2,7-8,11-12H2,(H,25,26,29).
What are the key properties of N-[5-(3-hydroxyoxetan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-(3-hydroxyoxetan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 435.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-hydroxyoxetan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126689346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).