N-[7-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C22H20F4N4O4 — CID 126688348

IUPACN-[7-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)cc(F)c2n1CCCO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F4N4O4/c23-16-10-15(29-6-8-34-12-18(29)32)11-17-19(16)30(5-2-7-31)21(27-17)28-20(33)13-3-1-4-14(9-13)22(24,25)26/h1,3-4,9-11,31H,2,5-8,12H2,(H,27,28,33)
InChIKeyIZDGLFNQONMSIU-UHFFFAOYSA-N
MW480.42 g/mol
LogP3.19
Rot. Bonds6

About N-[7-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[7-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688348) has the molecular formula C22H20F4N4O4 and a molecular weight of 480.42 g/mol. Its IUPAC name is N-[7-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[7-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688348
Molecular FormulaC22H20F4N4O4
Molecular Weight480.42 g/mol
Exact Mass480.14
IUPAC NameN-[7-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)cc(F)c2n1CCCO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F4N4O4/c23-16-10-15(29-6-8-34-12-18(29)32)11-17-19(16)30(5-2-7-31)21(27-17)28-20(33)13-3-1-4-14(9-13)22(24,25)26/h1,3-4,9-11,31H,2,5-8,12H2,(H,27,28,33)
InChIKeyIZDGLFNQONMSIU-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 N-[7-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[7-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688348) is N-[7-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[7-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[7-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(N3CCOCC3=O)cc(F)c2n1CCCO)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[7-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is IZDGLFNQONMSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O4/c23-16-10-15(29-6-8-34-12-18(29)32)11-17-19(16)30(5-2-7-31)21(27-17)28-20(33)13-3-1-4-14(9-13)22(24,25)26/h1,3-4,9-11,31H,2,5-8,12H2,(H,27,28,33).
What are the key properties of N-[7-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[7-fluoro-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 N-[7-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).