1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one

C31H28F8N2O2 — CID 11433486

IUPAC1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
SMILESO=C(CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H28F8N2O2/c32-25-9-5-20(6-10-25)27(21-7-11-26(33)12-8-21)3-1-2-4-28(42)40-13-15-41(16-14-40)29(43)22-17-23(30(34,35)36)19-24(18-22)31(37,38)39/h5-12,17-19,27H,1-4,13-16H2
InChIKeyQHSLTWMAYPJDHE-UHFFFAOYSA-N
MW612.56 g/mol
LogP7.68
Rot. Bonds8

About 1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one

1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one (PubChem CID 11433486) has the molecular formula C31H28F8N2O2 and a molecular weight of 612.56 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
PubChem CID11433486
Molecular FormulaC31H28F8N2O2
Molecular Weight612.56 g/mol
Exact Mass612.20
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
SMILESO=C(CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H28F8N2O2/c32-25-9-5-20(6-10-25)27(21-7-11-26(33)12-8-21)3-1-2-4-28(42)40-13-15-41(16-14-40)29(43)22-17-23(30(34,35)36)19-24(18-22)31(37,38)39/h5-12,17-19,27H,1-4,13-16H2
InChIKeyQHSLTWMAYPJDHE-UHFFFAOYSA-N
XLogP7.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.56
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one (CID 11433486) is 1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one is O=C(CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
The InChIKey is QHSLTWMAYPJDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F8N2O2/c32-25-9-5-20(6-10-25)27(21-7-11-26(33)12-8-21)3-1-2-4-28(42)40-13-15-41(16-14-40)29(43)22-17-23(30(34,35)36)19-24(18-22)31(37,38)39/h5-12,17-19,27H,1-4,13-16H2.
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one?
1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one has a molecular weight of 612.56 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one is sourced from PubChem (CID 11433486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).