4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbutanoic acid

C22H27F7N2O4 — CID 167004673

IUPAC4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbutanoic acid
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(CCC(C)(C)C(=O)O)c1F
InChIInChI=1S/C22H27F7N2O4/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,6-12H2,1-3H3,(H,32,33)
InChIKeyVHQQCTTZLJFISA-UHFFFAOYSA-N
MW516.45 g/mol
LogP4.92
Rot. Bonds7

About 4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbutanoic acid

4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbutanoic acid (PubChem CID 167004673) has the molecular formula C22H27F7N2O4 and a molecular weight of 516.45 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-dimethylbutanoic 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-dimethylbutanoic acid
PubChem CID167004673
Molecular FormulaC22H27F7N2O4
Molecular Weight516.45 g/mol
Exact Mass516.19
IUPAC Name4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbutanoic acid
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(CCC(C)(C)C(=O)O)c1F
InChIInChI=1S/C22H27F7N2O4/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,6-12H2,1-3H3,(H,32,33)
InChIKeyVHQQCTTZLJFISA-UHFFFAOYSA-N
XLogP4.92
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbutanoic 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

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
3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid
CID 134507789
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-(methanesulfonamido)-2-oxoethoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 134496407
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid
CID 152812921
1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid
CID 134365325
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 155070841
1-[[2,3-difluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopentane-1-carboxylic acid
CID 134496370
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 134496469
4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenyl]morpholine-3-carboxylic acid
CID 122549421
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657394
4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenyl]-1-methylpiperazine-2-carboxylic acid
CID 161060563

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-dimethylbutanoic 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-dimethylbutanoic acid (CID 167004673) is 4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbutanoic 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-dimethylbutanoic 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-dimethylbutanoic acid is Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(CCC(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-dimethylbutanoic acid?
The InChIKey is VHQQCTTZLJFISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F7N2O4/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,6-12H2,1-3H3,(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-dimethylbutanoic acid?
4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbutanoic acid has a molecular weight of 516.45 g/mol, XLogP of 4.92, 7 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-dimethylbutanoic acid is sourced from PubChem (CID 167004673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).