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

C27H30ClF2N3O2 — CID 70191825

IUPACmethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1cccnc1N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C27H29F2N3O2.ClH/c1-34-27(33)25-4-2-14-30-26(25)32-18-16-31(17-19-32)15-3-5-24(20-6-10-22(28)11-7-20)21-8-12-23(29)13-9-21;/h2,4,6-14,24H,3,5,15-19H2,1H3;1H
InChIKeyGDOUPTUHKYEAME-UHFFFAOYSA-N
MW502.01 g/mol
LogP5.30
Rot. Bonds8

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

methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride (PubChem CID 70191825) has the molecular formula C27H30ClF2N3O2 and a molecular weight of 502.01 g/mol. Its IUPAC name is methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride
PubChem CID70191825
Molecular FormulaC27H30ClF2N3O2
Molecular Weight502.01 g/mol
Exact Mass501.20
IUPAC Namemethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1cccnc1N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C27H29F2N3O2.ClH/c1-34-27(33)25-4-2-14-30-26(25)32-18-16-31(17-19-32)15-3-5-24(20-6-10-22(28)11-7-20)21-8-12-23(29)13-9-21;/h2,4,6-14,24H,3,5,15-19H2,1H3;1H
InChIKeyGDOUPTUHKYEAME-UHFFFAOYSA-N
XLogP5.30
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.01
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride (CID 70191825) is methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride is COC(=O)c1cccnc1N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride?
The InChIKey is GDOUPTUHKYEAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O2.ClH/c1-34-27(33)25-4-2-14-30-26(25)32-18-16-31(17-19-32)15-3-5-24(20-6-10-22(28)11-7-20)21-8-12-23(29)13-9-21;/h2,4,6-14,24H,3,5,15-19H2,1H3;1H.
What are the key properties of methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride?
methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride has a molecular weight of 502.01 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 70191825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).