1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one

C31H36F2N2O — CID 134832953

IUPAC1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one
SMILESCc1cccc(C)c1CC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H36F2N2O/c1-23-5-3-6-24(2)31(23)21-29(36)22-35-19-17-34(18-20-35)16-4-7-30(25-8-12-27(32)13-9-25)26-10-14-28(33)15-11-26/h3,5-6,8-15,30H,4,7,16-22H2,1-2H3
InChIKeyAZTDQSAKXDKTGH-UHFFFAOYSA-N
MW490.64 g/mol
LogP5.92
Rot. Bonds10

About 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one

1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one (PubChem CID 134832953) has the molecular formula C31H36F2N2O and a molecular weight of 490.64 g/mol. Its IUPAC name is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one
PubChem CID134832953
Molecular FormulaC31H36F2N2O
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Name1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one
SMILESCc1cccc(C)c1CC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H36F2N2O/c1-23-5-3-6-24(2)31(23)21-29(36)22-35-19-17-34(18-20-35)16-4-7-30(25-8-12-27(32)13-9-25)26-10-14-28(33)15-11-26/h3,5-6,8-15,30H,4,7,16-22H2,1-2H3
InChIKeyAZTDQSAKXDKTGH-UHFFFAOYSA-N
XLogP5.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one with MolForge

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Related Compounds

4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide
CID 57059266
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]ethyl acetate;bis((E)-but-2-enedioic acid)
CID 6446930
5-[4,4-bis(4-fluorophenyl)butyl]-1,2,5-triazepane;dihydrochloride
CID 21277222
1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpiperazine-2-carboxamide;dihydrochloride
CID 70417584
4-[4,4-bis(4-fluorophenyl)butyl]-1-phenylpiperazin-1-ium-1-carboxamide;hydrochloride
CID 70515531
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxamide
CID 10026785
1-[4,4-bis(4-fluorophenyl)butyl]-4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-2-carboxamide;(Z)-but-2-enedioic acid
CID 86742390
[1-[4,4-bis(4-fluorophenyl)butyl]-4-(4-methylphenyl)piperidin-4-yl] acetate
CID 53320075
(2R)-1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
CID 3072712
ethyl (2S)-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)propanoate
CID 67846352
1-[4,4-bis(4-fluorophenyl)butyl]-4-(pyridin-2-ylmethyl)piperazine
CID 25164681

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one?
The IUPAC name of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one (CID 134832953) is 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one.
What is the SMILES notation for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one?
The canonical SMILES for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one is Cc1cccc(C)c1CC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one?
The InChIKey is AZTDQSAKXDKTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N2O/c1-23-5-3-6-24(2)31(23)21-29(36)22-35-19-17-34(18-20-35)16-4-7-30(25-8-12-27(32)13-9-25)26-10-14-28(33)15-11-26/h3,5-6,8-15,30H,4,7,16-22H2,1-2H3.
What are the key properties of 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one?
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one has a molecular weight of 490.64 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2,6-dimethylphenyl)propan-2-one is sourced from PubChem (CID 134832953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).