methyl 6-[(2-fluoro-3-methylbenzoyl)amino]-2-(3-methoxy-3-oxopropyl)-1-methylbenzimidazole-5-carboxylate

C22H22FN3O5 — CID 175290241

IUPACmethyl 6-[(2-fluoro-3-methylbenzoyl)amino]-2-(3-methoxy-3-oxopropyl)-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)CCc1nc2cc(C(=O)OC)c(NC(=O)c3cccc(C)c3F)cc2n1C
InChIInChI=1S/C22H22FN3O5/c1-12-6-5-7-13(20(12)23)21(28)25-15-11-17-16(10-14(15)22(29)31-4)24-18(26(17)2)8-9-19(27)30-3/h5-7,10-11H,8-9H2,1-4H3,(H,25,28)
InChIKeyWHYBHYDCNYXREI-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.17
Rot. Bonds6

About methyl 6-[(2-fluoro-3-methylbenzoyl)amino]-2-(3-methoxy-3-oxopropyl)-1-methylbenzimidazole-5-carboxylate

methyl 6-[(2-fluoro-3-methylbenzoyl)amino]-2-(3-methoxy-3-oxopropyl)-1-methylbenzimidazole-5-carboxylate (PubChem CID 175290241) has the molecular formula C22H22FN3O5 and a molecular weight of 427.43 g/mol. Its IUPAC name is methyl 6-[(2-fluoro-3-methylbenzoyl)amino]-2-(3-methoxy-3-oxopropyl)-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-fluoro-3-methylbenzoyl)amino]-2-(3-methoxy-3-oxopropyl)-1-methylbenzimidazole-5-carboxylate
PubChem CID175290241
Molecular FormulaC22H22FN3O5
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Namemethyl 6-[(2-fluoro-3-methylbenzoyl)amino]-2-(3-methoxy-3-oxopropyl)-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)CCc1nc2cc(C(=O)OC)c(NC(=O)c3cccc(C)c3F)cc2n1C
InChIInChI=1S/C22H22FN3O5/c1-12-6-5-7-13(20(12)23)21(28)25-15-11-17-16(10-14(15)22(29)31-4)24-18(26(17)2)8-9-19(27)30-3/h5-7,10-11H,8-9H2,1-4H3,(H,25,28)
InChIKeyWHYBHYDCNYXREI-UHFFFAOYSA-N
XLogP3.17
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[(2-fluoro-3-methylbenzoyl)amino]-2-(3-methoxy-3-oxopropyl)-1-methylbenzimidazole-5-carboxylate with MolForge

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Related Compounds

2-fluoro-3-methyl-N-naphthalen-1-ylbenzamide
CID 80710420
methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate
CID 134633970
3-(difluoromethyl)-N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-3-methylbenzimidazol-5-yl]-2-methylbenzamide
CID 164588707
N-(2-ethoxy-4-fluorophenyl)-2-fluoro-3-methylbenzamide
CID 80711042
2-[(2-fluoro-3-methylbenzoyl)amino]-5-iodobenzoic acid
CID 81480850
N-(5-amino-2,4-dimethylphenyl)-2-fluoro-3-methylbenzamide
CID 104756953
4-(5-fluoro-1-methylbenzimidazol-2-yl)butanoic acid
CID 54920192
N-(2-amino-4-bromophenyl)-2-fluoro-3-methylbenzamide
CID 81480740
methyl 4-(2-fluoro-3-methylphenoxy)butanoate
CID 103988294
N-[2-[5-[(2-chlorobenzoyl)amino]-1-methylbenzimidazol-2-yl]ethyl]-2-fluorobenzamide
CID 50751454
N-(2,5-dichlorophenyl)-2-fluoro-3-methylbenzamide
CID 80717854
N-(3-ethylphenyl)-2-fluoro-3-methylbenzamide
CID 80718870

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-fluoro-3-methylbenzoyl)amino]-2-(3-methoxy-3-oxopropyl)-1-methylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 6-[(2-fluoro-3-methylbenzoyl)amino]-2-(3-methoxy-3-oxopropyl)-1-methylbenzimidazole-5-carboxylate (CID 175290241) is methyl 6-[(2-fluoro-3-methylbenzoyl)amino]-2-(3-methoxy-3-oxopropyl)-1-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-[(2-fluoro-3-methylbenzoyl)amino]-2-(3-methoxy-3-oxopropyl)-1-methylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-[(2-fluoro-3-methylbenzoyl)amino]-2-(3-methoxy-3-oxopropyl)-1-methylbenzimidazole-5-carboxylate is COC(=O)CCc1nc2cc(C(=O)OC)c(NC(=O)c3cccc(C)c3F)cc2n1C.
What is the InChIKey of methyl 6-[(2-fluoro-3-methylbenzoyl)amino]-2-(3-methoxy-3-oxopropyl)-1-methylbenzimidazole-5-carboxylate?
The InChIKey is WHYBHYDCNYXREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5/c1-12-6-5-7-13(20(12)23)21(28)25-15-11-17-16(10-14(15)22(29)31-4)24-18(26(17)2)8-9-19(27)30-3/h5-7,10-11H,8-9H2,1-4H3,(H,25,28).
What are the key properties of methyl 6-[(2-fluoro-3-methylbenzoyl)amino]-2-(3-methoxy-3-oxopropyl)-1-methylbenzimidazole-5-carboxylate?
methyl 6-[(2-fluoro-3-methylbenzoyl)amino]-2-(3-methoxy-3-oxopropyl)-1-methylbenzimidazole-5-carboxylate has a molecular weight of 427.43 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-fluoro-3-methylbenzoyl)amino]-2-(3-methoxy-3-oxopropyl)-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 175290241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).