4-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid

C22H21F9N2O4 — CID 134496427

IUPAC4-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid
SMILESCC(C)(C#Cc1cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C22H21F9N2O4/c1-19(2,17(34)35)4-3-13-9-14(11-15(10-13)20(23,24)25)12-32-5-7-33(8-6-32)18(36)37-16(21(26,27)28)22(29,30)31/h9-11,16H,5-8,12H2,1-2H3,(H,34,35)
InChIKeyRKADUXXGRIDHIP-UHFFFAOYSA-N
MW548.40 g/mol
LogP4.92
Rot. Bonds4

About 4-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid

4-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid (PubChem CID 134496427) has the molecular formula C22H21F9N2O4 and a molecular weight of 548.40 g/mol. Its IUPAC name is 4-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid.

Molecular Properties

Compound Name4-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid
PubChem CID134496427
Molecular FormulaC22H21F9N2O4
Molecular Weight548.40 g/mol
Exact Mass548.14
IUPAC Name4-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid
SMILESCC(C)(C#Cc1cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C22H21F9N2O4/c1-19(2,17(34)35)4-3-13-9-14(11-15(10-13)20(23,24)25)12-32-5-7-33(8-6-32)18(36)37-16(21(26,27)28)22(29,30)31/h9-11,16H,5-8,12H2,1-2H3,(H,34,35)
InChIKeyRKADUXXGRIDHIP-UHFFFAOYSA-N
XLogP4.92
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.40
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid with MolForge

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Related Compounds

US10093635, Example 24
CID 134496328
US10093635, Example 25
CID 134496358
US10093635, Example 18
CID 137528349
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(4-methylphenyl)methyl]piperazine-1-carboxylate
CID 71657289
4-[3-(Trifluoromethyl)benzyl]-1-piperazinecarboxylic acid tert-butyl ester
CID 22662623
4-[(3,5-Bis-trifluoromethyl-benzyl)-methoxycarbonyl-amino]-2-ethyl-piperidine-1-carboxylic acid ethyl ester
CID 25004346
Tert-butyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 67446461
Propan-2-yl 4-[[2-(1,1-difluoroethyl)-6-ethylphenyl]methyl]piperazine-1-carboxylate
CID 123726778
Propan-2-yl 4-[[2-ethyl-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 126687818
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-[(3-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 132131800
4-[3-(Trifluoromethyl)-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxylic acid
CID 132154977
Tert-butyl 4-[[2-(4-ethoxy-3,3-dimethyl-4-oxobut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 134496411

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid?
The IUPAC name of 4-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid (CID 134496427) is 4-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid.
What is the SMILES notation for 4-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid?
The canonical SMILES for 4-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid is CC(C)(C#Cc1cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 4-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid?
The InChIKey is RKADUXXGRIDHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F9N2O4/c1-19(2,17(34)35)4-3-13-9-14(11-15(10-13)20(23,24)25)12-32-5-7-33(8-6-32)18(36)37-16(21(26,27)28)22(29,30)31/h9-11,16H,5-8,12H2,1-2H3,(H,34,35).
What are the key properties of 4-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid?
4-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid has a molecular weight of 548.40 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid is sourced from PubChem (CID 134496427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).