(4-cyano-3,5-difluorophenyl) 5-[4-[(E)-2-(4-ethylcyclohexyl)ethenyl]cyclohexyl]pyridine-2-carboxylate

C29H32F2N2O2 — CID 20717228

IUPAC(4-cyano-3,5-difluorophenyl) 5-[4-[(E)-2-(4-ethylcyclohexyl)ethenyl]cyclohexyl]pyridine-2-carboxylate
SMILESCCC1CCC(/C=C/C2CCC(c3ccc(C(=O)Oc4cc(F)c(C#N)c(F)c4)nc3)CC2)CC1
InChIInChI=1S/C29H32F2N2O2/c1-2-19-3-5-20(6-4-19)7-8-21-9-11-22(12-10-21)23-13-14-28(33-18-23)29(34)35-24-15-26(30)25(17-32)27(31)16-24/h7-8,13-16,18-22H,2-6,9-12H2,1H3/b8-7+
InChIKeyGBEDMZJXADDURL-BQYQJAHWSA-N
MW478.58 g/mol
LogP7.50
Rot. Bonds6

About (4-cyano-3,5-difluorophenyl) 5-[4-[(E)-2-(4-ethylcyclohexyl)ethenyl]cyclohexyl]pyridine-2-carboxylate

(4-cyano-3,5-difluorophenyl) 5-[4-[(E)-2-(4-ethylcyclohexyl)ethenyl]cyclohexyl]pyridine-2-carboxylate (PubChem CID 20717228) has the molecular formula C29H32F2N2O2 and a molecular weight of 478.58 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 5-[4-[(E)-2-(4-ethylcyclohexyl)ethenyl]cyclohexyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) 5-[4-[(E)-2-(4-ethylcyclohexyl)ethenyl]cyclohexyl]pyridine-2-carboxylate
PubChem CID20717228
Molecular FormulaC29H32F2N2O2
Molecular Weight478.58 g/mol
Exact Mass478.24
IUPAC Name(4-cyano-3,5-difluorophenyl) 5-[4-[(E)-2-(4-ethylcyclohexyl)ethenyl]cyclohexyl]pyridine-2-carboxylate
SMILESCCC1CCC(/C=C/C2CCC(c3ccc(C(=O)Oc4cc(F)c(C#N)c(F)c4)nc3)CC2)CC1
InChIInChI=1S/C29H32F2N2O2/c1-2-19-3-5-20(6-4-19)7-8-21-9-11-22(12-10-21)23-13-14-28(33-18-23)29(34)35-24-15-26(30)25(17-32)27(31)16-24/h7-8,13-16,18-22H,2-6,9-12H2,1H3/b8-7+
InChIKeyGBEDMZJXADDURL-BQYQJAHWSA-N
XLogP7.50
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 5-[4-[(E)-2-(4-ethylcyclohexyl)ethenyl]cyclohexyl]pyridine-2-carboxylate?
The IUPAC name of (4-cyano-3,5-difluorophenyl) 5-[4-[(E)-2-(4-ethylcyclohexyl)ethenyl]cyclohexyl]pyridine-2-carboxylate (CID 20717228) is (4-cyano-3,5-difluorophenyl) 5-[4-[(E)-2-(4-ethylcyclohexyl)ethenyl]cyclohexyl]pyridine-2-carboxylate.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 5-[4-[(E)-2-(4-ethylcyclohexyl)ethenyl]cyclohexyl]pyridine-2-carboxylate?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) 5-[4-[(E)-2-(4-ethylcyclohexyl)ethenyl]cyclohexyl]pyridine-2-carboxylate is CCC1CCC(/C=C/C2CCC(c3ccc(C(=O)Oc4cc(F)c(C#N)c(F)c4)nc3)CC2)CC1.
What is the InChIKey of (4-cyano-3,5-difluorophenyl) 5-[4-[(E)-2-(4-ethylcyclohexyl)ethenyl]cyclohexyl]pyridine-2-carboxylate?
The InChIKey is GBEDMZJXADDURL-BQYQJAHWSA-N. The full InChI is InChI=1S/C29H32F2N2O2/c1-2-19-3-5-20(6-4-19)7-8-21-9-11-22(12-10-21)23-13-14-28(33-18-23)29(34)35-24-15-26(30)25(17-32)27(31)16-24/h7-8,13-16,18-22H,2-6,9-12H2,1H3/b8-7+.
What are the key properties of (4-cyano-3,5-difluorophenyl) 5-[4-[(E)-2-(4-ethylcyclohexyl)ethenyl]cyclohexyl]pyridine-2-carboxylate?
(4-cyano-3,5-difluorophenyl) 5-[4-[(E)-2-(4-ethylcyclohexyl)ethenyl]cyclohexyl]pyridine-2-carboxylate has a molecular weight of 478.58 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorophenyl) 5-[4-[(E)-2-(4-ethylcyclohexyl)ethenyl]cyclohexyl]pyridine-2-carboxylate is sourced from PubChem (CID 20717228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).