1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;pyridine-3-carboxylate

C32H31F2N3O2 — CID 139061879

IUPAC1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;pyridine-3-carboxylate
SMILESFc1ccc(C(c2ccc(F)cc2)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1.O=C([O-])c1cccnc1
InChIInChI=1S/C26H26F2N2.C6H5NO2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21;8-6(9)5-2-1-3-7-4-5/h1-15,26H,16-20H2;1-4H,(H,8,9)/b7-4+;
InChIKeyYMVRMJOWUGXTGM-KQGICBIGSA-N
MW527.62 g/mol
LogP3.41
Rot. Bonds7

About 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;pyridine-3-carboxylate

1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;pyridine-3-carboxylate (PubChem CID 139061879) has the molecular formula C32H31F2N3O2 and a molecular weight of 527.62 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;pyridine-3-carboxylate.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;pyridine-3-carboxylate
PubChem CID139061879
Molecular FormulaC32H31F2N3O2
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;pyridine-3-carboxylate
SMILESFc1ccc(C(c2ccc(F)cc2)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1.O=C([O-])c1cccnc1
InChIInChI=1S/C26H26F2N2.C6H5NO2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21;8-6(9)5-2-1-3-7-4-5/h1-15,26H,16-20H2;1-4H,(H,8,9)/b7-4+;
InChIKeyYMVRMJOWUGXTGM-KQGICBIGSA-N
XLogP3.41
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-ethyl 5-(4-(1-amino-2-(2,5-difluorophenyl)ethyl)piperidin-1-yl)nicotinate
CID 53317582
(R)-1-(1-(5-(aminooxycarbonyl)pyridin-3-yl)piperidin-4-yl)-2-(2,5-difluorophenyl)ethanamine
CID 53317583
Benzenemethanamine, alpha-phenyl-, 3-pyridinecarboxylate
CID 3075104
Nicotinic acid, 1,2-diphenylethylammonium salt
CID 284918
3-{[(Triphenylstannyl)oxy]carbonyl}pyridine
CID 16696712
2-{[2-(3-Fluorophenyl)-3-oxopiperazin-1-yl]methyl}nicotinic acid
CID 50957193
2-[[4-[(2,3-Difluorophenyl)methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 136552332
2-[4-[2-[Bis(4-fluorophenyl)methylamino]ethyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 18348690
Methyl 6-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-3-carboxylate
CID 54673303
2-[(E)-(R)-3-Dibenzylamino-4-(2-fluoro-phenyl)-but-1-enyl]-nicotinic acid methyl ester
CID 66638929
methyl 2-[(3R)-3-(dibenzylamino)-4-(2-fluorophenyl)but-1-enyl]pyridine-3-carboxylate
CID 66638930
Methyl 2-[3-(dibenzylamino)-4-(2-fluorophenyl)but-1-enyl]pyridine-3-carboxylate
CID 66638931

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;pyridine-3-carboxylate?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;pyridine-3-carboxylate (CID 139061879) is 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;pyridine-3-carboxylate.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;pyridine-3-carboxylate?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;pyridine-3-carboxylate is Fc1ccc(C(c2ccc(F)cc2)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1.O=C([O-])c1cccnc1.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;pyridine-3-carboxylate?
The InChIKey is YMVRMJOWUGXTGM-KQGICBIGSA-N. The full InChI is InChI=1S/C26H26F2N2.C6H5NO2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21;8-6(9)5-2-1-3-7-4-5/h1-15,26H,16-20H2;1-4H,(H,8,9)/b7-4+;.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;pyridine-3-carboxylate?
1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;pyridine-3-carboxylate has a molecular weight of 527.62 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium;pyridine-3-carboxylate is sourced from PubChem (CID 139061879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).