1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[4-(4-fluorophenyl)butyl]piperazine;hydrochloride

C30H34Cl2F5N3 — CID 88609578

IUPAC1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[4-(4-fluorophenyl)butyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(CCCCC2(CCCCc3ccc(F)cc3)CNCCN2c2nc(Cl)ccc2C(F)(F)F)cc1
InChIInChI=1S/C30H33ClF5N3.ClH/c31-27-16-15-26(30(34,35)36)28(38-27)39-20-19-37-21-29(39,17-3-1-5-22-7-11-24(32)12-8-22)18-4-2-6-23-9-13-25(33)14-10-23;/h7-16,37H,1-6,17-21H2;1H
InChIKeyAVJNLAOKWPXZIQ-UHFFFAOYSA-N
MW602.52 g/mol
LogP8.43
Rot. Bonds11

About 1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[4-(4-fluorophenyl)butyl]piperazine;hydrochloride

1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[4-(4-fluorophenyl)butyl]piperazine;hydrochloride (PubChem CID 88609578) has the molecular formula C30H34Cl2F5N3 and a molecular weight of 602.52 g/mol. Its IUPAC name is 1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[4-(4-fluorophenyl)butyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[4-(4-fluorophenyl)butyl]piperazine;hydrochloride
PubChem CID88609578
Molecular FormulaC30H34Cl2F5N3
Molecular Weight602.52 g/mol
Exact Mass601.20
IUPAC Name1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[4-(4-fluorophenyl)butyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(CCCCC2(CCCCc3ccc(F)cc3)CNCCN2c2nc(Cl)ccc2C(F)(F)F)cc1
InChIInChI=1S/C30H33ClF5N3.ClH/c31-27-16-15-26(30(34,35)36)28(38-27)39-20-19-37-21-29(39,17-3-1-5-22-7-11-24(32)12-8-22)18-4-2-6-23-9-13-25(33)14-10-23;/h7-16,37H,1-6,17-21H2;1H
InChIKeyAVJNLAOKWPXZIQ-UHFFFAOYSA-N
XLogP8.43
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.52
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[4-(4-fluorophenyl)butyl]piperazine;hydrochloride?
The IUPAC name of 1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[4-(4-fluorophenyl)butyl]piperazine;hydrochloride (CID 88609578) is 1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[4-(4-fluorophenyl)butyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[4-(4-fluorophenyl)butyl]piperazine;hydrochloride?
The canonical SMILES for 1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[4-(4-fluorophenyl)butyl]piperazine;hydrochloride is Cl.Fc1ccc(CCCCC2(CCCCc3ccc(F)cc3)CNCCN2c2nc(Cl)ccc2C(F)(F)F)cc1.
What is the InChIKey of 1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[4-(4-fluorophenyl)butyl]piperazine;hydrochloride?
The InChIKey is AVJNLAOKWPXZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF5N3.ClH/c31-27-16-15-26(30(34,35)36)28(38-27)39-20-19-37-21-29(39,17-3-1-5-22-7-11-24(32)12-8-22)18-4-2-6-23-9-13-25(33)14-10-23;/h7-16,37H,1-6,17-21H2;1H.
What are the key properties of 1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[4-(4-fluorophenyl)butyl]piperazine;hydrochloride?
1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[4-(4-fluorophenyl)butyl]piperazine;hydrochloride has a molecular weight of 602.52 g/mol, XLogP of 8.43, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[4-(4-fluorophenyl)butyl]piperazine;hydrochloride is sourced from PubChem (CID 88609578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).