2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C22H20F4N4O4 — CID 126688354

IUPAC2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C22H20F4N4O4/c23-19-14(3-1-4-15(19)22(24,25)26)20(33)28-21-27-16-11-13(29-8-10-34-12-18(29)32)5-6-17(16)30(21)7-2-9-31/h1,3-6,11,31H,2,7-10,12H2,(H,27,28,33)
InChIKeyPBDHRXPOUCFXGR-UHFFFAOYSA-N
MW480.42 g/mol
LogP3.19
Rot. Bonds6

About 2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688354) has the molecular formula C22H20F4N4O4 and a molecular weight of 480.42 g/mol. Its IUPAC name is 2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688354
Molecular FormulaC22H20F4N4O4
Molecular Weight480.42 g/mol
Exact Mass480.14
IUPAC Name2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C22H20F4N4O4/c23-19-14(3-1-4-15(19)22(24,25)26)20(33)28-21-27-16-11-13(29-8-10-34-12-18(29)32)5-6-17(16)30(21)7-2-9-31/h1,3-6,11,31H,2,7-10,12H2,(H,27,28,33)
InChIKeyPBDHRXPOUCFXGR-UHFFFAOYSA-N
XLogP3.19
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688354) is 2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is PBDHRXPOUCFXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O4/c23-19-14(3-1-4-15(19)22(24,25)26)20(33)28-21-27-16-11-13(29-8-10-34-12-18(29)32)5-6-17(16)30(21)7-2-9-31/h1,3-6,11,31H,2,7-10,12H2,(H,27,28,33).
What are the key properties of 2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 480.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).