4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid

C21H21F7N2O4 — CID 134496358

IUPAC4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid
SMILESCC(C)(C#Cc1c(F)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C21H21F7N2O4/c1-19(2,17(31)32)7-6-14-13(4-3-5-15(14)22)12-29-8-10-30(11-9-29)18(33)34-16(20(23,24)25)21(26,27)28/h3-5,16H,8-12H2,1-2H3,(H,31,32)
InChIKeyATUQTWQLBGTEOL-UHFFFAOYSA-N
MW498.40 g/mol
LogP4.04
Rot. Bonds4

About 4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid

4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid (PubChem CID 134496358) has the molecular formula C21H21F7N2O4 and a molecular weight of 498.40 g/mol. Its IUPAC name is 4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-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]phenyl]-2,2-dimethylbut-3-ynoic acid
PubChem CID134496358
Molecular FormulaC21H21F7N2O4
Molecular Weight498.40 g/mol
Exact Mass498.14
IUPAC Name4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid
SMILESCC(C)(C#Cc1c(F)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C21H21F7N2O4/c1-19(2,17(31)32)7-6-14-13(4-3-5-15(14)22)12-29-8-10-30(11-9-29)18(33)34-16(20(23,24)25)21(26,27)28/h3-5,16H,8-12H2,1-2H3,(H,31,32)
InChIKeyATUQTWQLBGTEOL-UHFFFAOYSA-N
XLogP4.04
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 54.04
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]phenyl]-2,2-dimethylbut-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

US10781211, Example 239
CID 153313472
US10093635, Example 24
CID 134496328
US10093635, Example 56
CID 134496391
US10093635, Example 48
CID 134496427
US10093635, Example 15
CID 134496462
US10093635, Example 18
CID 137528349
Tert-butyl 4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 16732582
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-(1-phenyl-2-prop-1-enylpenta-2,4-dienyl)piperazine-1-carboxylate
CID 123585265
Propan-2-yl 4-[[2-(1,1-difluoroethyl)-6-ethylphenyl]methyl]piperazine-1-carboxylate
CID 123726778

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]phenyl]-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]phenyl]-2,2-dimethylbut-3-ynoic acid (CID 134496358) is 4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-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]phenyl]-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]phenyl]-2,2-dimethylbut-3-ynoic acid is CC(C)(C#Cc1c(F)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid?
The InChIKey is ATUQTWQLBGTEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F7N2O4/c1-19(2,17(31)32)7-6-14-13(4-3-5-15(14)22)12-29-8-10-30(11-9-29)18(33)34-16(20(23,24)25)21(26,27)28/h3-5,16H,8-12H2,1-2H3,(H,31,32).
What are the key properties of 4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid?
4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid has a molecular weight of 498.40 g/mol, XLogP of 4.04, 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]phenyl]-2,2-dimethylbut-3-ynoic acid is sourced from PubChem (CID 134496358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).