2-[2,2-dimethyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,6-dimethylbenzoic acid

C25H29F3N2O3 — CID 6736477

IUPAC2-[2,2-dimethyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,6-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)c(CC(C)(C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C25H29F3N2O3/c1-16-12-17(2)21(22(31)32)18(13-16)15-24(3,4)23(33)30-10-8-29(9-11-30)20-7-5-6-19(14-20)25(26,27)28/h5-7,12-14H,8-11,15H2,1-4H3,(H,31,32)
InChIKeyJHTNBKVADMUMRV-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.94
Rot. Bonds5

About 2-[2,2-dimethyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,6-dimethylbenzoic acid

2-[2,2-dimethyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,6-dimethylbenzoic acid (PubChem CID 6736477) has the molecular formula C25H29F3N2O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-[2,2-dimethyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[2,2-dimethyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,6-dimethylbenzoic acid
PubChem CID6736477
Molecular FormulaC25H29F3N2O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name2-[2,2-dimethyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,6-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)c(CC(C)(C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C25H29F3N2O3/c1-16-12-17(2)21(22(31)32)18(13-16)15-24(3,4)23(33)30-10-8-29(9-11-30)20-7-5-6-19(14-20)25(26,27)28/h5-7,12-14H,8-11,15H2,1-4H3,(H,31,32)
InChIKeyJHTNBKVADMUMRV-UHFFFAOYSA-N
XLogP4.94
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2,2-dimethyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,6-dimethylbenzoic acid with MolForge

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Related Compounds

N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-N-(2,4,6-trimethylphenyl)methanesulfonamide
CID 30276724
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 34373016
1-[(2,5-dimethylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 791479
(1R,2R,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521978
N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38332211
(1S,2S,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299242
2-benzylsulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4177185
2-(4,6-dimethyl-2-pyridinyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanethione
CID 159352472
3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873
N-(2-tert-butyl-6-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4600175
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,6-dimethylbenzoic acid?
The IUPAC name of 2-[2,2-dimethyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,6-dimethylbenzoic acid (CID 6736477) is 2-[2,2-dimethyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[2,2-dimethyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,6-dimethylbenzoic acid?
The canonical SMILES for 2-[2,2-dimethyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,6-dimethylbenzoic acid is Cc1cc(C)c(C(=O)O)c(CC(C)(C)C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 2-[2,2-dimethyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,6-dimethylbenzoic acid?
The InChIKey is JHTNBKVADMUMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O3/c1-16-12-17(2)21(22(31)32)18(13-16)15-24(3,4)23(33)30-10-8-29(9-11-30)20-7-5-6-19(14-20)25(26,27)28/h5-7,12-14H,8-11,15H2,1-4H3,(H,31,32).
What are the key properties of 2-[2,2-dimethyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,6-dimethylbenzoic acid?
2-[2,2-dimethyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,6-dimethylbenzoic acid has a molecular weight of 462.51 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-4,6-dimethylbenzoic acid is sourced from PubChem (CID 6736477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).