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

C20H23ClF6N2O5 — CID 146257846

IUPAC2-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2-methylpropanoic acid
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OC(C)(C)C(=O)O)c1Cl
InChIInChI=1S/C20H23ClF6N2O5/c1-11-4-5-12(14(13(11)21)34-18(2,3)16(30)31)10-28-6-8-29(9-7-28)17(32)33-15(19(22,23)24)20(25,26)27/h4-5,15H,6-10H2,1-3H3,(H,30,31)
InChIKeyPZTUPIMXGDOVOA-UHFFFAOYSA-N
MW520.85 g/mol
LogP4.64
Rot. Bonds6

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

2-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2-methylpropanoic acid (PubChem CID 146257846) has the molecular formula C20H23ClF6N2O5 and a molecular weight of 520.85 g/mol. Its IUPAC name is 2-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2-methylpropanoic acid
PubChem CID146257846
Molecular FormulaC20H23ClF6N2O5
Molecular Weight520.85 g/mol
Exact Mass520.12
IUPAC Name2-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2-methylpropanoic acid
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OC(C)(C)C(=O)O)c1Cl
InChIInChI=1S/C20H23ClF6N2O5/c1-11-4-5-12(14(13(11)21)34-18(2,3)16(30)31)10-28-6-8-29(9-7-28)17(32)33-15(19(22,23)24)20(25,26)27/h4-5,15H,6-10H2,1-3H3,(H,30,31)
InChIKeyPZTUPIMXGDOVOA-UHFFFAOYSA-N
XLogP4.64
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.85
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2-methylpropanoic acid (CID 146257846) is 2-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2-methylpropanoic acid is Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OC(C)(C)C(=O)O)c1Cl.
What is the InChIKey of 2-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is PZTUPIMXGDOVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF6N2O5/c1-11-4-5-12(14(13(11)21)34-18(2,3)16(30)31)10-28-6-8-29(9-7-28)17(32)33-15(19(22,23)24)20(25,26)27/h4-5,15H,6-10H2,1-3H3,(H,30,31).
What are the key properties of 2-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2-methylpropanoic acid?
2-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 520.85 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146257846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).