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

C21H25F7N2O5 — CID 146257859

IUPAC3-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2,2-dimethylpropanoic acid
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OCC(C)(C)C(=O)O)c1F
InChIInChI=1S/C21H25F7N2O5/c1-12-4-5-13(15(14(12)22)34-11-19(2,3)17(31)32)10-29-6-8-30(9-7-29)18(33)35-16(20(23,24)25)21(26,27)28/h4-5,16H,6-11H2,1-3H3,(H,31,32)
InChIKeyQIBQNBFWSFQERE-UHFFFAOYSA-N
MW518.43 g/mol
LogP4.37
Rot. Bonds7

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

3-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2,2-dimethylpropanoic acid (PubChem CID 146257859) has the molecular formula C21H25F7N2O5 and a molecular weight of 518.43 g/mol. Its IUPAC name is 3-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2,2-dimethylpropanoic acid
PubChem CID146257859
Molecular FormulaC21H25F7N2O5
Molecular Weight518.43 g/mol
Exact Mass518.17
IUPAC Name3-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2,2-dimethylpropanoic acid
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OCC(C)(C)C(=O)O)c1F
InChIInChI=1S/C21H25F7N2O5/c1-12-4-5-13(15(14(12)22)34-11-19(2,3)17(31)32)10-29-6-8-30(9-7-29)18(33)35-16(20(23,24)25)21(26,27)28/h4-5,16H,6-11H2,1-3H3,(H,31,32)
InChIKeyQIBQNBFWSFQERE-UHFFFAOYSA-N
XLogP4.37
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2,2-dimethylpropanoic acid (CID 146257859) is 3-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2,2-dimethylpropanoic acid is Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OCC(C)(C)C(=O)O)c1F.
What is the InChIKey of 3-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is QIBQNBFWSFQERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F7N2O5/c1-12-4-5-13(15(14(12)22)34-11-19(2,3)17(31)32)10-29-6-8-30(9-7-29)18(33)35-16(20(23,24)25)21(26,27)28/h4-5,16H,6-11H2,1-3H3,(H,31,32).
What are the key properties of 3-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2,2-dimethylpropanoic acid?
3-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 518.43 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 146257859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).