4-[[(4E,6Z)-8-[1-[[6-acetyl-1-(2-methoxypropyl)benzimidazol-2-yl]methyl]-2-methylpiperidin-4-yl]-3-methylnona-4,6,8-trien-4-yl]oxymethyl]-3-fluorobenzonitrile

C38H47FN4O3 — CID 169160332

IUPAC4-[[(4E,6Z)-8-[1-[[6-acetyl-1-(2-methoxypropyl)benzimidazol-2-yl]methyl]-2-methylpiperidin-4-yl]-3-methylnona-4,6,8-trien-4-yl]oxymethyl]-3-fluorobenzonitrile
SMILESC=C(/C=C\C=C(\OCc1ccc(C#N)cc1F)C(C)CC)C1CCN(Cc2nc3ccc(C(C)=O)cc3n2CC(C)OC)C(C)C1
InChIInChI=1S/C38H47FN4O3/c1-8-25(2)37(46-24-33-13-12-30(21-40)19-34(33)39)11-9-10-26(3)31-16-17-42(27(4)18-31)23-38-41-35-15-14-32(29(6)44)20-36(35)43(38)22-28(5)45-7/h9-15,19-20,25,27-28,31H,3,8,16-18,22-24H2,1-2,4-7H3/b10-9-,37-11+
InChIKeyLSMPOWJEDRNQDG-LQCRUBMKSA-N
MW626.82 g/mol
LogP8.14
Rot. Bonds14

About 4-[[(4E,6Z)-8-[1-[[6-acetyl-1-(2-methoxypropyl)benzimidazol-2-yl]methyl]-2-methylpiperidin-4-yl]-3-methylnona-4,6,8-trien-4-yl]oxymethyl]-3-fluorobenzonitrile

4-[[(4E,6Z)-8-[1-[[6-acetyl-1-(2-methoxypropyl)benzimidazol-2-yl]methyl]-2-methylpiperidin-4-yl]-3-methylnona-4,6,8-trien-4-yl]oxymethyl]-3-fluorobenzonitrile (PubChem CID 169160332) has the molecular formula C38H47FN4O3 and a molecular weight of 626.82 g/mol. Its IUPAC name is 4-[[(4E,6Z)-8-[1-[[6-acetyl-1-(2-methoxypropyl)benzimidazol-2-yl]methyl]-2-methylpiperidin-4-yl]-3-methylnona-4,6,8-trien-4-yl]oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(4E,6Z)-8-[1-[[6-acetyl-1-(2-methoxypropyl)benzimidazol-2-yl]methyl]-2-methylpiperidin-4-yl]-3-methylnona-4,6,8-trien-4-yl]oxymethyl]-3-fluorobenzonitrile
PubChem CID169160332
Molecular FormulaC38H47FN4O3
Molecular Weight626.82 g/mol
Exact Mass626.36
IUPAC Name4-[[(4E,6Z)-8-[1-[[6-acetyl-1-(2-methoxypropyl)benzimidazol-2-yl]methyl]-2-methylpiperidin-4-yl]-3-methylnona-4,6,8-trien-4-yl]oxymethyl]-3-fluorobenzonitrile
SMILESC=C(/C=C\C=C(\OCc1ccc(C#N)cc1F)C(C)CC)C1CCN(Cc2nc3ccc(C(C)=O)cc3n2CC(C)OC)C(C)C1
InChIInChI=1S/C38H47FN4O3/c1-8-25(2)37(46-24-33-13-12-30(21-40)19-34(33)39)11-9-10-26(3)31-16-17-42(27(4)18-31)23-38-41-35-15-14-32(29(6)44)20-36(35)43(38)22-28(5)45-7/h9-15,19-20,25,27-28,31H,3,8,16-18,22-24H2,1-2,4-7H3/b10-9-,37-11+
InChIKeyLSMPOWJEDRNQDG-LQCRUBMKSA-N
XLogP8.14
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.82
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[[(4E,6Z)-8-[1-[[6-acetyl-1-(2-methoxypropyl)benzimidazol-2-yl]methyl]-2-methylpiperidin-4-yl]-3-methylnona-4,6,8-trien-4-yl]oxymethyl]-3-fluorobenzonitrile with MolForge

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Related Compounds

2-((4-(6-((4-Cyano-2-fluorophenyl)methoxy)-2-pyridinyl)-1-piperidinyl)methyl)-1-((2S)-2-oxetanylmethyl)-1H-benzimidazole-6-carboxylic acid
CID 134611040
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-yl)benzoate
CID 44432960
US10208019, Example 10A-47
CID 134611059
US10208019, Example 10A-54
CID 134611211
WO2022109182, Example 20
CID 163370748
N-(2-cyano-2,2-difluoroethyl)-3-ethyl-2-[methoxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 126726541
US10208019, Example 2A-15
CID 134611041
US10208019, Example 10A-55
CID 134611052
US10208019, Example 1A-08
CID 134611071
US10208019, Example 1A-21
CID 134611115
US10208019, Example 1A-03
CID 134611117
US10208019, Example 2A-14
CID 139208524

Frequently Asked Questions

What is the IUPAC name of 4-[[(4E,6Z)-8-[1-[[6-acetyl-1-(2-methoxypropyl)benzimidazol-2-yl]methyl]-2-methylpiperidin-4-yl]-3-methylnona-4,6,8-trien-4-yl]oxymethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[(4E,6Z)-8-[1-[[6-acetyl-1-(2-methoxypropyl)benzimidazol-2-yl]methyl]-2-methylpiperidin-4-yl]-3-methylnona-4,6,8-trien-4-yl]oxymethyl]-3-fluorobenzonitrile (CID 169160332) is 4-[[(4E,6Z)-8-[1-[[6-acetyl-1-(2-methoxypropyl)benzimidazol-2-yl]methyl]-2-methylpiperidin-4-yl]-3-methylnona-4,6,8-trien-4-yl]oxymethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[(4E,6Z)-8-[1-[[6-acetyl-1-(2-methoxypropyl)benzimidazol-2-yl]methyl]-2-methylpiperidin-4-yl]-3-methylnona-4,6,8-trien-4-yl]oxymethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[(4E,6Z)-8-[1-[[6-acetyl-1-(2-methoxypropyl)benzimidazol-2-yl]methyl]-2-methylpiperidin-4-yl]-3-methylnona-4,6,8-trien-4-yl]oxymethyl]-3-fluorobenzonitrile is C=C(/C=C\C=C(\OCc1ccc(C#N)cc1F)C(C)CC)C1CCN(Cc2nc3ccc(C(C)=O)cc3n2CC(C)OC)C(C)C1.
What is the InChIKey of 4-[[(4E,6Z)-8-[1-[[6-acetyl-1-(2-methoxypropyl)benzimidazol-2-yl]methyl]-2-methylpiperidin-4-yl]-3-methylnona-4,6,8-trien-4-yl]oxymethyl]-3-fluorobenzonitrile?
The InChIKey is LSMPOWJEDRNQDG-LQCRUBMKSA-N. The full InChI is InChI=1S/C38H47FN4O3/c1-8-25(2)37(46-24-33-13-12-30(21-40)19-34(33)39)11-9-10-26(3)31-16-17-42(27(4)18-31)23-38-41-35-15-14-32(29(6)44)20-36(35)43(38)22-28(5)45-7/h9-15,19-20,25,27-28,31H,3,8,16-18,22-24H2,1-2,4-7H3/b10-9-,37-11+.
What are the key properties of 4-[[(4E,6Z)-8-[1-[[6-acetyl-1-(2-methoxypropyl)benzimidazol-2-yl]methyl]-2-methylpiperidin-4-yl]-3-methylnona-4,6,8-trien-4-yl]oxymethyl]-3-fluorobenzonitrile?
4-[[(4E,6Z)-8-[1-[[6-acetyl-1-(2-methoxypropyl)benzimidazol-2-yl]methyl]-2-methylpiperidin-4-yl]-3-methylnona-4,6,8-trien-4-yl]oxymethyl]-3-fluorobenzonitrile has a molecular weight of 626.82 g/mol, XLogP of 8.14, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4E,6Z)-8-[1-[[6-acetyl-1-(2-methoxypropyl)benzimidazol-2-yl]methyl]-2-methylpiperidin-4-yl]-3-methylnona-4,6,8-trien-4-yl]oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 169160332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).