2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-pyridin-2-ylphenoxy]-2-methylpropanoic acid

C24H25F6N3O5 — CID 146257842

IUPAC2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-pyridin-2-ylphenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cc(-c2ccccn2)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C24H25F6N3O5/c1-22(2,20(34)35)38-18-13-15(17-5-3-4-8-31-17)6-7-16(18)14-32-9-11-33(12-10-32)21(36)37-19(23(25,26)27)24(28,29)30/h3-8,13,19H,9-12,14H2,1-2H3,(H,34,35)
InChIKeyPVYLMUUBNJMZSU-UHFFFAOYSA-N
MW549.47 g/mol
LogP4.74
Rot. Bonds7

About 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-pyridin-2-ylphenoxy]-2-methylpropanoic acid

2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-pyridin-2-ylphenoxy]-2-methylpropanoic acid (PubChem CID 146257842) has the molecular formula C24H25F6N3O5 and a molecular weight of 549.47 g/mol. Its IUPAC name is 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-pyridin-2-ylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-pyridin-2-ylphenoxy]-2-methylpropanoic acid
PubChem CID146257842
Molecular FormulaC24H25F6N3O5
Molecular Weight549.47 g/mol
Exact Mass549.17
IUPAC Name2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-pyridin-2-ylphenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cc(-c2ccccn2)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C24H25F6N3O5/c1-22(2,20(34)35)38-18-13-15(17-5-3-4-8-31-17)6-7-16(18)14-32-9-11-33(12-10-32)21(36)37-19(23(25,26)27)24(28,29)30/h3-8,13,19H,9-12,14H2,1-2H3,(H,34,35)
InChIKeyPVYLMUUBNJMZSU-UHFFFAOYSA-N
XLogP4.74
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-pyridin-2-ylphenoxy]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-pyridin-2-ylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-pyridin-2-ylphenoxy]-2-methylpropanoic acid (CID 146257842) is 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-pyridin-2-ylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-pyridin-2-ylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-pyridin-2-ylphenoxy]-2-methylpropanoic acid is CC(C)(Oc1cc(-c2ccccn2)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-pyridin-2-ylphenoxy]-2-methylpropanoic acid?
The InChIKey is PVYLMUUBNJMZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6N3O5/c1-22(2,20(34)35)38-18-13-15(17-5-3-4-8-31-17)6-7-16(18)14-32-9-11-33(12-10-32)21(36)37-19(23(25,26)27)24(28,29)30/h3-8,13,19H,9-12,14H2,1-2H3,(H,34,35).
What are the key properties of 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-pyridin-2-ylphenoxy]-2-methylpropanoic acid?
2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-pyridin-2-ylphenoxy]-2-methylpropanoic acid has a molecular weight of 549.47 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-pyridin-2-ylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146257842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).