4-[[6-[2-(cyclopropylmethoxy)acetyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]-3-methylbenzonitrile

C22H20FN3O2 — CID 58324301

IUPAC4-[[6-[2-(cyclopropylmethoxy)acetyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cc1c(C(=O)COCC2CC2)cc2[nH]cnc2c1F
InChIInChI=1S/C22H20FN3O2/c1-13-6-15(9-24)4-5-16(13)7-18-17(20(27)11-28-10-14-2-3-14)8-19-22(21(18)23)26-12-25-19/h4-6,8,12,14H,2-3,7,10-11H2,1H3,(H,25,26)
InChIKeyQJSGYRHBQCBNLD-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.08
Rot. Bonds7

About 4-[[6-[2-(cyclopropylmethoxy)acetyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]-3-methylbenzonitrile

4-[[6-[2-(cyclopropylmethoxy)acetyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]-3-methylbenzonitrile (PubChem CID 58324301) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-[[6-[2-(cyclopropylmethoxy)acetyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[6-[2-(cyclopropylmethoxy)acetyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]-3-methylbenzonitrile
PubChem CID58324301
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name4-[[6-[2-(cyclopropylmethoxy)acetyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cc1c(C(=O)COCC2CC2)cc2[nH]cnc2c1F
InChIInChI=1S/C22H20FN3O2/c1-13-6-15(9-24)4-5-16(13)7-18-17(20(27)11-28-10-14-2-3-14)8-19-22(21(18)23)26-12-25-19/h4-6,8,12,14H,2-3,7,10-11H2,1H3,(H,25,26)
InChIKeyQJSGYRHBQCBNLD-UHFFFAOYSA-N
XLogP4.08
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanone
CID 58324308
1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
CID 58324344
1-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
CID 58324272
2-(6-cyano-1H-benzimidazol-4-yl)acetic acid
CID 131605396
3-methyl-4-(piperidin-3-ylmethoxymethyl)benzonitrile
CID 114484471
4-[(cyclopentylamino)methyl]-3-methylbenzonitrile
CID 114479554
2-(5-cyano-2-methylphenoxy)-N-(cyclopropylmethyl)acetamide
CID 103760377
N-benzyl-N-(5-cyano-2-pyridinyl)-2-(cyclopropylmethoxy)acetamide
CID 126828958
3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile
CID 114480812
4-[(4-aminopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114484783
4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile
CID 7818595
4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
CID 106717623

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-(cyclopropylmethoxy)acetyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[6-[2-(cyclopropylmethoxy)acetyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]-3-methylbenzonitrile (CID 58324301) is 4-[[6-[2-(cyclopropylmethoxy)acetyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[6-[2-(cyclopropylmethoxy)acetyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[6-[2-(cyclopropylmethoxy)acetyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1Cc1c(C(=O)COCC2CC2)cc2[nH]cnc2c1F.
What is the InChIKey of 4-[[6-[2-(cyclopropylmethoxy)acetyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]-3-methylbenzonitrile?
The InChIKey is QJSGYRHBQCBNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-13-6-15(9-24)4-5-16(13)7-18-17(20(27)11-28-10-14-2-3-14)8-19-22(21(18)23)26-12-25-19/h4-6,8,12,14H,2-3,7,10-11H2,1H3,(H,25,26).
What are the key properties of 4-[[6-[2-(cyclopropylmethoxy)acetyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]-3-methylbenzonitrile?
4-[[6-[2-(cyclopropylmethoxy)acetyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]-3-methylbenzonitrile has a molecular weight of 377.42 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-(cyclopropylmethoxy)acetyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 58324301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).