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

C27H31Cl2F2N3O2 — CID 70229210

IUPACmethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1cccnc1N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl
InChIInChI=1S/C27H29F2N3O2.2ClH/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;2*1H
InChIKeyKCELMMIQERXJHL-UHFFFAOYSA-N
MW538.47 g/mol
LogP5.72
Rot. Bonds8

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

methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride (PubChem CID 70229210) has the molecular formula C27H31Cl2F2N3O2 and a molecular weight of 538.47 g/mol. Its IUPAC name is methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride
PubChem CID70229210
Molecular FormulaC27H31Cl2F2N3O2
Molecular Weight538.47 g/mol
Exact Mass537.18
IUPAC Namemethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride
SMILESCOC(=O)c1cccnc1N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl
InChIInChI=1S/C27H29F2N3O2.2ClH/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;2*1H
InChIKeyKCELMMIQERXJHL-UHFFFAOYSA-N
XLogP5.72
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.47
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride?
The IUPAC name of methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride (CID 70229210) is methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride?
The canonical SMILES for methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride is COC(=O)c1cccnc1N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl.
What is the InChIKey of methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride?
The InChIKey is KCELMMIQERXJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O2.2ClH/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;2*1H.
What are the key properties of methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride?
methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride has a molecular weight of 538.47 g/mol, XLogP of 5.72, 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;dihydrochloride is sourced from PubChem (CID 70229210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).