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

C30H34Cl2F5N3 — CID 88609581

IUPAC1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[1-(4-fluorophenyl)butyl]piperazine;hydrochloride
SMILESCCCC(c1ccc(F)cc1)C1(C(CCC)c2ccc(F)cc2)CNCCN1c1nc(Cl)ccc1C(F)(F)F.Cl
InChIInChI=1S/C30H33ClF5N3.ClH/c1-3-5-24(20-7-11-22(32)12-8-20)29(25(6-4-2)21-9-13-23(33)14-10-21)19-37-17-18-39(29)28-26(30(34,35)36)15-16-27(31)38-28;/h7-16,24-25,37H,3-6,17-19H2,1-2H3;1H
InChIKeyVXXRLUZLIXHXBS-UHFFFAOYSA-N
MW602.52 g/mol
LogP8.77
Rot. Bonds9

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

1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[1-(4-fluorophenyl)butyl]piperazine;hydrochloride (PubChem CID 88609581) 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[1-(4-fluorophenyl)butyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[1-(4-fluorophenyl)butyl]piperazine;hydrochloride
PubChem CID88609581
Molecular FormulaC30H34Cl2F5N3
Molecular Weight602.52 g/mol
Exact Mass601.20
IUPAC Name1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[1-(4-fluorophenyl)butyl]piperazine;hydrochloride
SMILESCCCC(c1ccc(F)cc1)C1(C(CCC)c2ccc(F)cc2)CNCCN1c1nc(Cl)ccc1C(F)(F)F.Cl
InChIInChI=1S/C30H33ClF5N3.ClH/c1-3-5-24(20-7-11-22(32)12-8-20)29(25(6-4-2)21-9-13-23(33)14-10-21)19-37-17-18-39(29)28-26(30(34,35)36)15-16-27(31)38-28;/h7-16,24-25,37H,3-6,17-19H2,1-2H3;1H
InChIKeyVXXRLUZLIXHXBS-UHFFFAOYSA-N
XLogP8.77
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.52
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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[1-(4-fluorophenyl)butyl]piperazine;hydrochloride?
The IUPAC name of 1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[1-(4-fluorophenyl)butyl]piperazine;hydrochloride (CID 88609581) is 1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[1-(4-fluorophenyl)butyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[1-(4-fluorophenyl)butyl]piperazine;hydrochloride?
The canonical SMILES for 1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[1-(4-fluorophenyl)butyl]piperazine;hydrochloride is CCCC(c1ccc(F)cc1)C1(C(CCC)c2ccc(F)cc2)CNCCN1c1nc(Cl)ccc1C(F)(F)F.Cl.
What is the InChIKey of 1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[1-(4-fluorophenyl)butyl]piperazine;hydrochloride?
The InChIKey is VXXRLUZLIXHXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF5N3.ClH/c1-3-5-24(20-7-11-22(32)12-8-20)29(25(6-4-2)21-9-13-23(33)14-10-21)19-37-17-18-39(29)28-26(30(34,35)36)15-16-27(31)38-28;/h7-16,24-25,37H,3-6,17-19H2,1-2H3;1H.
What are the key properties of 1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[1-(4-fluorophenyl)butyl]piperazine;hydrochloride?
1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,2-bis[1-(4-fluorophenyl)butyl]piperazine;hydrochloride has a molecular weight of 602.52 g/mol, XLogP of 8.77, 9 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[1-(4-fluorophenyl)butyl]piperazine;hydrochloride is sourced from PubChem (CID 88609581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).