2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxypropanoic acid

C27H25F3N2O5 — CID 155567191

IUPAC2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(/C=C/c2ncc(CNC(CO)C(=O)O)cc2C(F)(F)F)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H25F3N2O5/c1-16-18(3-2-4-20(16)19-6-8-24-25(12-19)37-10-9-36-24)5-7-22-21(27(28,29)30)11-17(13-31-22)14-32-23(15-33)26(34)35/h2-8,11-13,23,32-33H,9-10,14-15H2,1H3,(H,34,35)/b7-5+
InChIKeyLNYYARGOFQOAOI-FNORWQNLSA-N
MW514.50 g/mol
LogP4.55
Rot. Bonds8

About 2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxypropanoic acid

2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 155567191) has the molecular formula C27H25F3N2O5 and a molecular weight of 514.50 g/mol. Its IUPAC name is 2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
PubChem CID155567191
Molecular FormulaC27H25F3N2O5
Molecular Weight514.50 g/mol
Exact Mass514.17
IUPAC Name2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(/C=C/c2ncc(CNC(CO)C(=O)O)cc2C(F)(F)F)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H25F3N2O5/c1-16-18(3-2-4-20(16)19-6-8-24-25(12-19)37-10-9-36-24)5-7-22-21(27(28,29)30)11-17(13-31-22)14-32-23(15-33)26(34)35/h2-8,11-13,23,32-33H,9-10,14-15H2,1H3,(H,34,35)/b7-5+
InChIKeyLNYYARGOFQOAOI-FNORWQNLSA-N
XLogP4.55
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxypropanoic 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-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (CID 155567191) is 2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is Cc1c(/C=C/c2ncc(CNC(CO)C(=O)O)cc2C(F)(F)F)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is LNYYARGOFQOAOI-FNORWQNLSA-N. The full InChI is InChI=1S/C27H25F3N2O5/c1-16-18(3-2-4-20(16)19-6-8-24-25(12-19)37-10-9-36-24)5-7-22-21(27(28,29)30)11-17(13-31-22)14-32-23(15-33)26(34)35/h2-8,11-13,23,32-33H,9-10,14-15H2,1H3,(H,34,35)/b7-5+.
What are the key properties of 2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 514.50 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 155567191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).