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

C22H23F7N2O4 — CID 134496328

IUPAC4-[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
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(C#CC(C)(C)C(=O)O)c1F
InChIInChI=1S/C22H23F7N2O4/c1-13-4-5-14(15(16(13)23)6-7-20(2,3)18(32)33)12-30-8-10-31(11-9-30)19(34)35-17(21(24,25)26)22(27,28)29/h4-5,17H,8-12H2,1-3H3,(H,32,33)
InChIKeyBMFOHZZKYBARQT-UHFFFAOYSA-N
MW512.42 g/mol
LogP4.34
Rot. Bonds4

About 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-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid (PubChem CID 134496328) has the molecular formula C22H23F7N2O4 and a molecular weight of 512.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID134496328
Molecular FormulaC22H23F7N2O4
Molecular Weight512.42 g/mol
Exact Mass512.15
IUPAC Name4-[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
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(C#CC(C)(C)C(=O)O)c1F
InChIInChI=1S/C22H23F7N2O4/c1-13-4-5-14(15(16(13)23)6-7-20(2,3)18(32)33)12-30-8-10-31(11-9-30)19(34)35-17(21(24,25)26)22(27,28)29/h4-5,17H,8-12H2,1-3H3,(H,32,33)
InChIKeyBMFOHZZKYBARQT-UHFFFAOYSA-N
XLogP4.34
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

US10093635, Example 25
CID 134496358
US10093635, Example 56
CID 134496391
US10093635, Example 48
CID 134496427
US10093635, Example 15
CID 134496462
US10093635, Example 18
CID 137528349
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(2-methyl-4-phenylphenyl)methyl]piperazine-1-carboxylate
CID 89682823
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(4-phenyl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 89677258
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]piperazine-1-carboxylate
CID 89682740
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate
CID 122529948
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[2-methyl-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboxylate
CID 122530016
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[3-[(4-fluoropiperidin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate
CID 122530020
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[3-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]methyl]piperazine-1-carboxylate
CID 122530091

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 134496328) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(C#CC(C)(C)C(=O)O)c1F.
What is the InChIKey of 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?
The InChIKey is BMFOHZZKYBARQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F7N2O4/c1-13-4-5-14(15(16(13)23)6-7-20(2,3)18(32)33)12-30-8-10-31(11-9-30)19(34)35-17(21(24,25)26)22(27,28)29/h4-5,17H,8-12H2,1-3H3,(H,32,33).
What are the key properties of 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-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid has a molecular weight of 512.42 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134496328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).