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

C23H27FN4O3 — CID 66555965

IUPAC4-[[6-(2-fluoroethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
SMILESCn1c(=O)n(CC2CCC(C(=O)Nc3ccncc3)CC2)c2cc(OCCF)ccc21
InChIInChI=1S/C23H27FN4O3/c1-27-20-7-6-19(31-13-10-24)14-21(20)28(23(27)30)15-16-2-4-17(5-3-16)22(29)26-18-8-11-25-12-9-18/h6-9,11-12,14,16-17H,2-5,10,13,15H2,1H3,(H,25,26,29)
InChIKeyQEXZZIRLSOQHDI-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.53
Rot. Bonds7

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

4-[[6-(2-fluoroethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (PubChem CID 66555965) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 4-[[6-(2-fluoroethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[6-(2-fluoroethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
PubChem CID66555965
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name4-[[6-(2-fluoroethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
SMILESCn1c(=O)n(CC2CCC(C(=O)Nc3ccncc3)CC2)c2cc(OCCF)ccc21
InChIInChI=1S/C23H27FN4O3/c1-27-20-7-6-19(31-13-10-24)14-21(20)28(23(27)30)15-16-2-4-17(5-3-16)22(29)26-18-8-11-25-12-9-18/h6-9,11-12,14,16-17H,2-5,10,13,15H2,1H3,(H,25,26,29)
InChIKeyQEXZZIRLSOQHDI-UHFFFAOYSA-N
XLogP3.53
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-fluoroethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[6-(2-fluoroethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide (CID 66555965) is 4-[[6-(2-fluoroethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[6-(2-fluoroethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[6-(2-fluoroethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is Cn1c(=O)n(CC2CCC(C(=O)Nc3ccncc3)CC2)c2cc(OCCF)ccc21.
What is the InChIKey of 4-[[6-(2-fluoroethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
The InChIKey is QEXZZIRLSOQHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-27-20-7-6-19(31-13-10-24)14-21(20)28(23(27)30)15-16-2-4-17(5-3-16)22(29)26-18-8-11-25-12-9-18/h6-9,11-12,14,16-17H,2-5,10,13,15H2,1H3,(H,25,26,29).
What are the key properties of 4-[[6-(2-fluoroethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide?
4-[[6-(2-fluoroethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide has a molecular weight of 426.49 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-fluoroethoxy)-3-methyl-2-oxobenzimidazol-1-yl]methyl]-N-pyridin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 66555965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).