N-[6-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C22H20F4N4O4 — CID 126688291

IUPACN-[6-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)c(F)cc2n1CCCO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F4N4O4/c23-15-10-18-16(11-17(15)29-6-8-34-12-19(29)32)27-21(30(18)5-2-7-31)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)
InChIKeyHJKGGCPMDBLESP-UHFFFAOYSA-N
MW480.42 g/mol
LogP3.19
Rot. Bonds6

About N-[6-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[6-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688291) has the molecular formula C22H20F4N4O4 and a molecular weight of 480.42 g/mol. Its IUPAC name is N-[6-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688291
Molecular FormulaC22H20F4N4O4
Molecular Weight480.42 g/mol
Exact Mass480.14
IUPAC NameN-[6-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)c(F)cc2n1CCCO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F4N4O4/c23-15-10-18-16(11-17(15)29-6-8-34-12-19(29)32)27-21(30(18)5-2-7-31)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)
InChIKeyHJKGGCPMDBLESP-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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Related Compounds

N-[6-cyano-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126688485
N-[5-(3-oxomorpholin-4-yl)-1-propylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 156570667
N-[6-chloro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide
CID 126688582
N-[5-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126688464
N-[5-(6-cyclopropyl-2-oxo-1,3-oxazinan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 140899980
N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]pyridine-3-carboxamide
CID 126688463
3-cyano-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(1,2,4-triazol-4-yl)benzamide
CID 160836506
N-[1-(3-hydroxypropyl)-5-[(3S)-1-methyl-2-oxopiperidin-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126689252
N-[1-(3-hydroxypropyl)-5-(3-methyl-2-oxopyrrolidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 145277966
N-[1-(1,1-dioxothian-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126688503
3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide;N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-methylsulfonylbenzamide;N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
CID 159708026
N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-1-benzothiophene-2-carboxamide
CID 126705515

Frequently Asked Questions

What is the IUPAC name of N-[6-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688291) is N-[6-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(N3CCOCC3=O)c(F)cc2n1CCCO)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[6-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is HJKGGCPMDBLESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O4/c23-15-10-18-16(11-17(15)29-6-8-34-12-19(29)32)27-21(30(18)5-2-7-31)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-[6-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[6-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-[6-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).