4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide

C25H28F2N4O3 — CID 66555966

IUPAC4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
SMILESCn1c(=O)n(CC2CCC(C(=O)Nc3ccncc3)CC2)c2cc(OCCC=C(F)F)ccc21
InChIInChI=1S/C25H28F2N4O3/c1-30-21-9-8-20(34-14-2-3-23(26)27)15-22(21)31(25(30)33)16-17-4-6-18(7-5-17)24(32)29-19-10-12-28-13-11-19/h3,8-13,15,17-18H,2,4-7,14,16H2,1H3,(H,28,29,32)
InChIKeyWBIOMUIHBMAKJJ-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.73
Rot. Bonds8

About 4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide

4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (PubChem CID 66555966) has the molecular formula C25H28F2N4O3 and a molecular weight of 470.52 g/mol. Its IUPAC name is 4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
PubChem CID66555966
Molecular FormulaC25H28F2N4O3
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
SMILESCn1c(=O)n(CC2CCC(C(=O)Nc3ccncc3)CC2)c2cc(OCCC=C(F)F)ccc21
InChIInChI=1S/C25H28F2N4O3/c1-30-21-9-8-20(34-14-2-3-23(26)27)15-22(21)31(25(30)33)16-17-4-6-18(7-5-17)24(32)29-19-10-12-28-13-11-19/h3,8-13,15,17-18H,2,4-7,14,16H2,1H3,(H,28,29,32)
InChIKeyWBIOMUIHBMAKJJ-UHFFFAOYSA-N
XLogP4.73
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (CID 66555966) is 4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is Cn1c(=O)n(CC2CCC(C(=O)Nc3ccncc3)CC2)c2cc(OCCC=C(F)F)ccc21.
What is the InChIKey of 4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The InChIKey is WBIOMUIHBMAKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O3/c1-30-21-9-8-20(34-14-2-3-23(26)27)15-22(21)31(25(30)33)16-17-4-6-18(7-5-17)24(32)29-19-10-12-28-13-11-19/h3,8-13,15,17-18H,2,4-7,14,16H2,1H3,(H,28,29,32).
What are the key properties of 4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide has a molecular weight of 470.52 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4,4-difluorobut-3-enoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 66555966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).