2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]phenoxy]-2-methylpropanoic acid

C25H29F6N3O5 — CID 146595797

IUPAC2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]phenoxy]-2-methylpropanoic acid
SMILESC=N/C(=C\C=C/C)c1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OC(C)(C)C(=O)O)c1
InChIInChI=1S/C25H29F6N3O5/c1-5-6-7-18(32-4)16-8-9-17(19(14-16)39-23(2,3)21(35)36)15-33-10-12-34(13-11-33)22(37)38-20(24(26,27)28)25(29,30)31/h5-9,14,20H,4,10-13,15H2,1-3H3,(H,35,36)/b6-5-,18-7-
InChIKeyBWCGDDWZBPVIQU-DNKCYKIUSA-N
MW565.51 g/mol
LogP5.29
Rot. Bonds9

About 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]phenoxy]-2-methylpropanoic acid

2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]phenoxy]-2-methylpropanoic acid (PubChem CID 146595797) has the molecular formula C25H29F6N3O5 and a molecular weight of 565.51 g/mol. Its IUPAC name is 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]phenoxy]-2-methylpropanoic acid
PubChem CID146595797
Molecular FormulaC25H29F6N3O5
Molecular Weight565.51 g/mol
Exact Mass565.20
IUPAC Name2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]phenoxy]-2-methylpropanoic acid
SMILESC=N/C(=C\C=C/C)c1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OC(C)(C)C(=O)O)c1
InChIInChI=1S/C25H29F6N3O5/c1-5-6-7-18(32-4)16-8-9-17(19(14-16)39-23(2,3)21(35)36)15-33-10-12-34(13-11-33)22(37)38-20(24(26,27)28)25(29,30)31/h5-9,14,20H,4,10-13,15H2,1-3H3,(H,35,36)/b6-5-,18-7-
InChIKeyBWCGDDWZBPVIQU-DNKCYKIUSA-N
XLogP5.29
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]phenoxy]-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

Related Compounds

US10093635, Example 54
CID 134496336
US11059822, Example 7
CID 134522181
US11059822, Example 19
CID 134522806
US11214557, Example 18
CID 146257833
US11214557, Example 41
CID 146257836
US11214557, Example 2
CID 146257839
US11214557, Example 9
CID 146257841
US11214557, Example 22
CID 146257845
US11214557, Example 7
CID 146257850
US11214557, Example 43
CID 146257856
US11214557, Example 48
CID 146257859
US11214557, Example 20
CID 146257861

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-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]phenoxy]-2-methylpropanoic acid (CID 146595797) is 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]phenoxy]-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-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]phenoxy]-2-methylpropanoic acid is C=N/C(=C\C=C/C)c1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OC(C)(C)C(=O)O)c1.
What is the InChIKey of 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is BWCGDDWZBPVIQU-DNKCYKIUSA-N. The full InChI is InChI=1S/C25H29F6N3O5/c1-5-6-7-18(32-4)16-8-9-17(19(14-16)39-23(2,3)21(35)36)15-33-10-12-34(13-11-33)22(37)38-20(24(26,27)28)25(29,30)31/h5-9,14,20H,4,10-13,15H2,1-3H3,(H,35,36)/b6-5-,18-7-.
What are the key properties of 2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]phenoxy]-2-methylpropanoic acid?
2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 565.51 g/mol, XLogP of 5.29, 9 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-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146595797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).