2,4-bis(3-methylphenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one

C41H44F6N4O — CID 174639757

IUPAC2,4-bis(3-methylphenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one
SMILESCc1cccc(C(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)C(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2cccc(C)c2)c1
InChIInChI=1S/C41H44F6N4O/c1-29-7-3-9-31(23-29)37(27-48-15-19-50(20-16-48)35-13-5-11-33(25-35)40(42,43)44)39(52)38(32-10-4-8-30(2)24-32)28-49-17-21-51(22-18-49)36-14-6-12-34(26-36)41(45,46)47/h3-14,23-26,37-38H,15-22,27-28H2,1-2H3
InChIKeyBNRKBGAAPXIVOP-UHFFFAOYSA-N
MW722.82 g/mol
LogP8.42
Rot. Bonds10

About 2,4-bis(3-methylphenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one

2,4-bis(3-methylphenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one (PubChem CID 174639757) has the molecular formula C41H44F6N4O and a molecular weight of 722.82 g/mol. Its IUPAC name is 2,4-bis(3-methylphenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis(3-methylphenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one
PubChem CID174639757
Molecular FormulaC41H44F6N4O
Molecular Weight722.82 g/mol
Exact Mass722.34
IUPAC Name2,4-bis(3-methylphenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one
SMILESCc1cccc(C(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)C(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2cccc(C)c2)c1
InChIInChI=1S/C41H44F6N4O/c1-29-7-3-9-31(23-29)37(27-48-15-19-50(20-16-48)35-13-5-11-33(25-35)40(42,43)44)39(52)38(32-10-4-8-30(2)24-32)28-49-17-21-51(22-18-49)36-14-6-12-34(26-36)41(45,46)47/h3-14,23-26,37-38H,15-22,27-28H2,1-2H3
InChIKeyBNRKBGAAPXIVOP-UHFFFAOYSA-N
XLogP8.42
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.82
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-bis(2-nitrophenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one
CID 174639615
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CID 22199208
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 34064800
1-(1-phenylpropoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
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1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
1-[4-(dimethylamino)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
CID 71774827
1-[(2,5-dimethylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 791479
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067
1-(2-phenylpropoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18884587
3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873
3-(3-methylphenyl)-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]propanamide
CID 71942240
N-(2-methyl-4-oxopentan-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-methylphenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one?
The IUPAC name of 2,4-bis(3-methylphenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one (CID 174639757) is 2,4-bis(3-methylphenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis(3-methylphenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one?
The canonical SMILES for 2,4-bis(3-methylphenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one is Cc1cccc(C(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)C(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2cccc(C)c2)c1.
What is the InChIKey of 2,4-bis(3-methylphenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one?
The InChIKey is BNRKBGAAPXIVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F6N4O/c1-29-7-3-9-31(23-29)37(27-48-15-19-50(20-16-48)35-13-5-11-33(25-35)40(42,43)44)39(52)38(32-10-4-8-30(2)24-32)28-49-17-21-51(22-18-49)36-14-6-12-34(26-36)41(45,46)47/h3-14,23-26,37-38H,15-22,27-28H2,1-2H3.
What are the key properties of 2,4-bis(3-methylphenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one?
2,4-bis(3-methylphenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one has a molecular weight of 722.82 g/mol, XLogP of 8.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-methylphenyl)-1,5-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-one is sourced from PubChem (CID 174639757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).