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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Related Compounds

3-fluoro-N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-yl]benzamide
CID 44143061
Methyl 4-[5-ethoxy-1-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzimidazol-2-yl]-2,2-dimethylbutanoate
CID 162651442
N-(7-methoxy-4-morpholin-4-yl-1H-benzimidazol-2-yl)-3-morpholin-4-ylbenzamide
CID 162661314
N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-yl]-3-methylbenzamide
CID 44143065
2-fluoro-N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-yl]benzamide
CID 44143062
4-fluoro-N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-yl]benzamide
CID 44143064
4-fluoro-N-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]benzamide
CID 75410999
20-Hydroxy-14-methoxy-23-oxa-1,9,11,18,28-pentazapentacyclo[22.3.1.13,7.010,18.012,17]nonacosa-3(29),4,6,10,12(17),13,15,24(28),25-nonaene-8,27-dione
CID 136213968
N-[5-(2-dimethylaminoethyloxy)-1-phenyl-benzimidazol-2-yl]benzamide
CID 90683364
US10508088, Example 33-18
CID 134459938
N-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]benzamide
CID 75410987
N-[4-(3,4-dihydropyrazino[1,2-a]benzimidazol-2(1H)-yl)-2-methoxyphenyl]-4-methylbenzamide
CID 46268898

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).