2,2-dimethyl-4-[2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]but-3-ynoic acid

C18H21F3N2O2 — CID 172858792

IUPAC2,2-dimethyl-4-[2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]but-3-ynoic acid
SMILESCC(C)(C#Cc1cccc(C(F)(F)F)c1CN1CCNCC1)C(=O)O
InChIInChI=1S/C18H21F3N2O2/c1-17(2,16(24)25)7-6-13-4-3-5-15(18(19,20)21)14(13)12-23-10-8-22-9-11-23/h3-5,22H,8-12H2,1-2H3,(H,24,25)
InChIKeyZBNRAQKBXFVNOH-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.57
Rot. Bonds3

About 2,2-dimethyl-4-[2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]but-3-ynoic acid

2,2-dimethyl-4-[2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]but-3-ynoic acid (PubChem CID 172858792) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]but-3-ynoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]but-3-ynoic acid
PubChem CID172858792
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name2,2-dimethyl-4-[2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]but-3-ynoic acid
SMILESCC(C)(C#Cc1cccc(C(F)(F)F)c1CN1CCNCC1)C(=O)O
InChIInChI=1S/C18H21F3N2O2/c1-17(2,16(24)25)7-6-13-4-3-5-15(18(19,20)21)14(13)12-23-10-8-22-9-11-23/h3-5,22H,8-12H2,1-2H3,(H,24,25)
InChIKeyZBNRAQKBXFVNOH-UHFFFAOYSA-N
XLogP2.57
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-4-[2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]but-3-ynoic 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-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenol
CID 84710181
2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 135203299
1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]piperazine
CID 66842407
4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid;4-[2-fluoro-3-methyl-6-(piperazin-1-ylmethyl)phenyl]-2,2-dimethylbut-3-ynoic acid;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 161108829
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
3-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propanoic acid
CID 117244247
1-prop-2-ynylpiperazine;bis(2,2,2-trifluoroacetic acid)
CID 87238358
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(1,4-diazepan-1-yl)acetamide
CID 119906204
4-[2-[(2-ethyl-2-methylpyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid
CID 142538597
1-[[7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazine
CID 117196518
1-[(4-pyrrol-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid
CID 71771164
tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 174629991

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]but-3-ynoic acid?
The IUPAC name of 2,2-dimethyl-4-[2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]but-3-ynoic acid (CID 172858792) is 2,2-dimethyl-4-[2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]but-3-ynoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]but-3-ynoic acid?
The canonical SMILES for 2,2-dimethyl-4-[2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]but-3-ynoic acid is CC(C)(C#Cc1cccc(C(F)(F)F)c1CN1CCNCC1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]but-3-ynoic acid?
The InChIKey is ZBNRAQKBXFVNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-17(2,16(24)25)7-6-13-4-3-5-15(18(19,20)21)14(13)12-23-10-8-22-9-11-23/h3-5,22H,8-12H2,1-2H3,(H,24,25).
What are the key properties of 2,2-dimethyl-4-[2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]but-3-ynoic acid?
2,2-dimethyl-4-[2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]but-3-ynoic acid has a molecular weight of 354.37 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]but-3-ynoic acid is sourced from PubChem (CID 172858792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).