N-[1-[(2R)-4-hydroxybutan-2-yl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C24H25F3N4O5 — CID 126688282

IUPACN-[1-[(2R)-4-hydroxybutan-2-yl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc2c(cc1N1CCOCC1=O)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2[C@H](C)CCO
InChIInChI=1S/C24H25F3N4O5/c1-14(6-8-32)31-18-12-20(35-2)19(30-7-9-36-13-21(30)33)11-17(18)28-23(31)29-22(34)15-4-3-5-16(10-15)24(25,26)27/h3-5,10-12,14,32H,6-9,13H2,1-2H3,(H,28,29,34)/t14-/m1/s1
InChIKeyWALCDLDCGVUZTO-CQSZACIVSA-N
MW506.48 g/mol
LogP3.62
Rot. Bonds7

About N-[1-[(2R)-4-hydroxybutan-2-yl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-[(2R)-4-hydroxybutan-2-yl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688282) has the molecular formula C24H25F3N4O5 and a molecular weight of 506.48 g/mol. Its IUPAC name is N-[1-[(2R)-4-hydroxybutan-2-yl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(2R)-4-hydroxybutan-2-yl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688282
Molecular FormulaC24H25F3N4O5
Molecular Weight506.48 g/mol
Exact Mass506.18
IUPAC NameN-[1-[(2R)-4-hydroxybutan-2-yl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc2c(cc1N1CCOCC1=O)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2[C@H](C)CCO
InChIInChI=1S/C24H25F3N4O5/c1-14(6-8-32)31-18-12-20(35-2)19(30-7-9-36-13-21(30)33)11-17(18)28-23(31)29-22(34)15-4-3-5-16(10-15)24(25,26)27/h3-5,10-12,14,32H,6-9,13H2,1-2H3,(H,28,29,34)/t14-/m1/s1
InChIKeyWALCDLDCGVUZTO-CQSZACIVSA-N
XLogP3.62
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(2-methyl-1H-benzimidazol-4-yl)oxy]propan-1-one
CID 45487307
3-fluoro-N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-yl]benzamide
CID 44143061
N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-yl]-4-methylbenzamide
CID 44143063
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]benzamide
CID 44143051
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
methyl 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]benzoate
CID 118319031
US10442772, Example 2-189
CID 118319034

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R)-4-hydroxybutan-2-yl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[(2R)-4-hydroxybutan-2-yl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688282) is N-[1-[(2R)-4-hydroxybutan-2-yl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[(2R)-4-hydroxybutan-2-yl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[(2R)-4-hydroxybutan-2-yl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is COc1cc2c(cc1N1CCOCC1=O)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2[C@H](C)CCO.
What is the InChIKey of N-[1-[(2R)-4-hydroxybutan-2-yl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is WALCDLDCGVUZTO-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25F3N4O5/c1-14(6-8-32)31-18-12-20(35-2)19(30-7-9-36-13-21(30)33)11-17(18)28-23(31)29-22(34)15-4-3-5-16(10-15)24(25,26)27/h3-5,10-12,14,32H,6-9,13H2,1-2H3,(H,28,29,34)/t14-/m1/s1.
What are the key properties of N-[1-[(2R)-4-hydroxybutan-2-yl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-[(2R)-4-hydroxybutan-2-yl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 506.48 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R)-4-hydroxybutan-2-yl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).