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

C33H34ClF2N3O2 — CID 172792056

IUPACbenzyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)c1cccnc1N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C33H33F2N3O2.ClH/c34-28-14-10-26(11-15-28)30(27-12-16-29(35)17-13-27)9-5-19-37-20-22-38(23-21-37)32-31(8-4-18-36-32)33(39)40-24-25-6-2-1-3-7-25;/h1-4,6-8,10-18,30H,5,9,19-24H2;1H
InChIKeyPRXFXOKTWVEDML-UHFFFAOYSA-N
MW578.10 g/mol
LogP6.87
Rot. Bonds10

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

benzyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride (PubChem CID 172792056) has the molecular formula C33H34ClF2N3O2 and a molecular weight of 578.10 g/mol. Its IUPAC name is benzyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride
PubChem CID172792056
Molecular FormulaC33H34ClF2N3O2
Molecular Weight578.10 g/mol
Exact Mass577.23
IUPAC Namebenzyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)c1cccnc1N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C33H33F2N3O2.ClH/c34-28-14-10-26(11-15-28)30(27-12-16-29(35)17-13-27)9-5-19-37-20-22-38(23-21-37)32-31(8-4-18-36-32)33(39)40-24-25-6-2-1-3-7-25;/h1-4,6-8,10-18,30H,5,9,19-24H2;1H
InChIKeyPRXFXOKTWVEDML-UHFFFAOYSA-N
XLogP6.87
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.10
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenylethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate
CID 22923300
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxamide
CID 10026785
3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole
CID 54670950
1-[4,4-bis(4-fluorophenyl)butyl]-4-(pyridin-2-ylmethyl)piperazine
CID 25164681
4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride
CID 70515531
2-[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306651
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536
[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1-phenylbutyl] carbamate
CID 67281993
2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 18536294
5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride
CID 21277222
ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 63309811
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid)
CID 6446930

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of benzyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride (CID 172792056) is benzyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for benzyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for benzyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride is Cl.O=C(OCc1ccccc1)c1cccnc1N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of benzyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride?
The InChIKey is PRXFXOKTWVEDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N3O2.ClH/c34-28-14-10-26(11-15-28)30(27-12-16-29(35)17-13-27)9-5-19-37-20-22-38(23-21-37)32-31(8-4-18-36-32)33(39)40-24-25-6-2-1-3-7-25;/h1-4,6-8,10-18,30H,5,9,19-24H2;1H.
What are the key properties of benzyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride?
benzyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride has a molecular weight of 578.10 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 172792056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).