(4-ethoxycarbonylphenyl) 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate

C35H35F2N3O4 — CID 22923302

IUPAC(4-ethoxycarbonylphenyl) 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(OC(=O)c2cccnc2N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C35H35F2N3O4/c1-2-43-34(41)27-11-17-30(18-12-27)44-35(42)32-5-3-19-38-33(32)40-23-21-39(22-24-40)20-4-6-31(25-7-13-28(36)14-8-25)26-9-15-29(37)16-10-26/h3,5,7-19,31H,2,4,6,20-24H2,1H3
InChIKeyJBEABXLPKGRLRK-UHFFFAOYSA-N
MW599.68 g/mol
LogP6.49
Rot. Bonds11

About (4-ethoxycarbonylphenyl) 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate

(4-ethoxycarbonylphenyl) 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 22923302) has the molecular formula C35H35F2N3O4 and a molecular weight of 599.68 g/mol. Its IUPAC name is (4-ethoxycarbonylphenyl) 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name(4-ethoxycarbonylphenyl) 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID22923302
Molecular FormulaC35H35F2N3O4
Molecular Weight599.68 g/mol
Exact Mass599.26
IUPAC Name(4-ethoxycarbonylphenyl) 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(OC(=O)c2cccnc2N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C35H35F2N3O4/c1-2-43-34(41)27-11-17-30(18-12-27)44-35(42)32-5-3-19-38-33(32)40-23-21-39(22-24-40)20-4-6-31(25-7-13-28(36)14-8-25)26-9-15-29(37)16-10-26/h3,5,7-19,31H,2,4,6,20-24H2,1H3
InChIKeyJBEABXLPKGRLRK-UHFFFAOYSA-N
XLogP6.49
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylphenyl) 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of (4-ethoxycarbonylphenyl) 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate (CID 22923302) is (4-ethoxycarbonylphenyl) 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for (4-ethoxycarbonylphenyl) 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for (4-ethoxycarbonylphenyl) 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(OC(=O)c2cccnc2N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of (4-ethoxycarbonylphenyl) 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is JBEABXLPKGRLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N3O4/c1-2-43-34(41)27-11-17-30(18-12-27)44-35(42)32-5-3-19-38-33(32)40-23-21-39(22-24-40)20-4-6-31(25-7-13-28(36)14-8-25)26-9-15-29(37)16-10-26/h3,5,7-19,31H,2,4,6,20-24H2,1H3.
What are the key properties of (4-ethoxycarbonylphenyl) 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate?
(4-ethoxycarbonylphenyl) 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 599.68 g/mol, XLogP of 6.49, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylphenyl) 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 22923302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).