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

C23H21F5N4O5 — CID 126688527

IUPACN-[6-(difluoromethoxy)-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)c(OC(F)F)cc2n1CCCO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F5N4O5/c24-21(25)37-18-11-16-15(10-17(18)31-6-8-36-12-19(31)34)29-22(32(16)5-2-7-33)30-20(35)13-3-1-4-14(9-13)23(26,27)28/h1,3-4,9-11,21,33H,2,5-8,12H2,(H,29,30,35)
InChIKeySQOFAXAJFYGOOK-UHFFFAOYSA-N
MW528.43 g/mol
LogP3.65
Rot. Bonds8

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

N-[6-(difluoromethoxy)-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688527) has the molecular formula C23H21F5N4O5 and a molecular weight of 528.43 g/mol. Its IUPAC name is N-[6-(difluoromethoxy)-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-(difluoromethoxy)-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688527
Molecular FormulaC23H21F5N4O5
Molecular Weight528.43 g/mol
Exact Mass528.14
IUPAC NameN-[6-(difluoromethoxy)-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)c(OC(F)F)cc2n1CCCO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F5N4O5/c24-21(25)37-18-11-16-15(10-17(18)31-6-8-36-12-19(31)34)29-22(32(16)5-2-7-33)30-20(35)13-3-1-4-14(9-13)23(26,27)28/h1,3-4,9-11,21,33H,2,5-8,12H2,(H,29,30,35)
InChIKeySQOFAXAJFYGOOK-UHFFFAOYSA-N
XLogP3.65
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(difluoromethoxy)-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-(difluoromethoxy)-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688527) is N-[6-(difluoromethoxy)-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-(difluoromethoxy)-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-(difluoromethoxy)-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(N3CCOCC3=O)c(OC(F)F)cc2n1CCCO)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[6-(difluoromethoxy)-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is SQOFAXAJFYGOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N4O5/c24-21(25)37-18-11-16-15(10-17(18)31-6-8-36-12-19(31)34)29-22(32(16)5-2-7-33)30-20(35)13-3-1-4-14(9-13)23(26,27)28/h1,3-4,9-11,21,33H,2,5-8,12H2,(H,29,30,35).
What are the key properties of N-[6-(difluoromethoxy)-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[6-(difluoromethoxy)-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 528.43 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(difluoromethoxy)-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).