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

C22H20F4N4O4 — CID 126688301

IUPAC3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F4N4O4/c23-15-9-13(8-14(10-15)22(24,25)26)20(33)28-21-27-17-11-16(29-5-7-34-12-19(29)32)2-3-18(17)30(21)4-1-6-31/h2-3,8-11,31H,1,4-7,12H2,(H,27,28,33)
InChIKeyFNFOUGGDODXVAH-UHFFFAOYSA-N
MW480.42 g/mol
LogP3.19
Rot. Bonds6

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

3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 126688301) has the molecular formula C22H20F4N4O4 and a molecular weight of 480.42 g/mol. Its IUPAC name is 3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID126688301
Molecular FormulaC22H20F4N4O4
Molecular Weight480.42 g/mol
Exact Mass480.14
IUPAC Name3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F4N4O4/c23-15-9-13(8-14(10-15)22(24,25)26)20(33)28-21-27-17-11-16(29-5-7-34-12-19(29)32)2-3-18(17)30(21)4-1-6-31/h2-3,8-11,31H,1,4-7,12H2,(H,27,28,33)
InChIKeyFNFOUGGDODXVAH-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 3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide (CID 126688301) is 3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is FNFOUGGDODXVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O4/c23-15-9-13(8-14(10-15)22(24,25)26)20(33)28-21-27-17-11-16(29-5-7-34-12-19(29)32)2-3-18(17)30(21)4-1-6-31/h2-3,8-11,31H,1,4-7,12H2,(H,27,28,33).
What are the key properties of 3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide?
3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(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 3-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).