1-[4-[[2-cyclobutyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-2-phenylethanone;propanoic acid

C28H35F3N2O3 — CID 143233099

IUPAC1-[4-[[2-cyclobutyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-2-phenylethanone;propanoic acid
SMILESCC1CN(Cc2cc(C(F)(F)F)ccc2C2CCC2)CCN1C(=O)Cc1ccccc1.CCC(=O)O
InChIInChI=1S/C25H29F3N2O.C3H6O2/c1-18-16-29(12-13-30(18)24(31)14-19-6-3-2-4-7-19)17-21-15-22(25(26,27)28)10-11-23(21)20-8-5-9-20;1-2-3(4)5/h2-4,6-7,10-11,15,18,20H,5,8-9,12-14,16-17H2,1H3;2H2,1H3,(H,4,5)
InChIKeyXSNLIESVQBJPHU-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.73
Rot. Bonds6

About 1-[4-[[2-cyclobutyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-2-phenylethanone;propanoic acid

1-[4-[[2-cyclobutyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-2-phenylethanone;propanoic acid (PubChem CID 143233099) has the molecular formula C28H35F3N2O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is 1-[4-[[2-cyclobutyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-2-phenylethanone;propanoic acid.

Molecular Properties

Compound Name1-[4-[[2-cyclobutyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-2-phenylethanone;propanoic acid
PubChem CID143233099
Molecular FormulaC28H35F3N2O3
Molecular Weight504.59 g/mol
Exact Mass504.26
IUPAC Name1-[4-[[2-cyclobutyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-2-phenylethanone;propanoic acid
SMILESCC1CN(Cc2cc(C(F)(F)F)ccc2C2CCC2)CCN1C(=O)Cc1ccccc1.CCC(=O)O
InChIInChI=1S/C25H29F3N2O.C3H6O2/c1-18-16-29(12-13-30(18)24(31)14-19-6-3-2-4-7-19)17-21-15-22(25(26,27)28)10-11-23(21)20-8-5-9-20;1-2-3(4)5/h2-4,6-7,10-11,15,18,20H,5,8-9,12-14,16-17H2,1H3;2H2,1H3,(H,4,5)
InChIKeyXSNLIESVQBJPHU-UHFFFAOYSA-N
XLogP5.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[[2-cyclobutyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-2-phenylethanone;propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 141146785
1-[4-(5-chloro-2-cyclobutylphenyl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 143233119
1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 77185796
6-methyl-1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 122083935
2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid
CID 73306092
3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid
CID 122029240
2-[4-chloro-2-[[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 73058896
(4-benzyl-2-methylpiperazin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone
CID 169115361
1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-2-piperidin-4-ylethanone
CID 119886406
1-[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]prop-2-en-1-one
CID 167802319
3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid;cyclopropane
CID 144899244
2-(2-fluorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 16671123

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-cyclobutyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-2-phenylethanone;propanoic acid?
The IUPAC name of 1-[4-[[2-cyclobutyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-2-phenylethanone;propanoic acid (CID 143233099) is 1-[4-[[2-cyclobutyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-2-phenylethanone;propanoic acid.
What is the SMILES notation for 1-[4-[[2-cyclobutyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-2-phenylethanone;propanoic acid?
The canonical SMILES for 1-[4-[[2-cyclobutyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-2-phenylethanone;propanoic acid is CC1CN(Cc2cc(C(F)(F)F)ccc2C2CCC2)CCN1C(=O)Cc1ccccc1.CCC(=O)O.
What is the InChIKey of 1-[4-[[2-cyclobutyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-2-phenylethanone;propanoic acid?
The InChIKey is XSNLIESVQBJPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O.C3H6O2/c1-18-16-29(12-13-30(18)24(31)14-19-6-3-2-4-7-19)17-21-15-22(25(26,27)28)10-11-23(21)20-8-5-9-20;1-2-3(4)5/h2-4,6-7,10-11,15,18,20H,5,8-9,12-14,16-17H2,1H3;2H2,1H3,(H,4,5).
What are the key properties of 1-[4-[[2-cyclobutyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-2-phenylethanone;propanoic acid?
1-[4-[[2-cyclobutyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-2-phenylethanone;propanoic acid has a molecular weight of 504.59 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-cyclobutyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-2-phenylethanone;propanoic acid is sourced from PubChem (CID 143233099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).