methyl 2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]prop-2-enoate

C26H21F3N2O3 — CID 67385235

IUPACmethyl 2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]prop-2-enoate
SMILESC=C(C(=O)OC)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H21F3N2O3/c1-18(25(33)34-2)31(17-20-6-11-21(12-7-20)23-5-3-4-16-30-23)24(32)15-10-19-8-13-22(14-9-19)26(27,28)29/h3-16H,1,17H2,2H3/b15-10+
InChIKeyTVLPTYHHCUUEON-XNTDXEJSSA-N
MW466.46 g/mol
LogP5.50
Rot. Bonds7

About methyl 2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]prop-2-enoate

methyl 2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]prop-2-enoate (PubChem CID 67385235) has the molecular formula C26H21F3N2O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is methyl 2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]prop-2-enoate
PubChem CID67385235
Molecular FormulaC26H21F3N2O3
Molecular Weight466.46 g/mol
Exact Mass466.15
IUPAC Namemethyl 2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]prop-2-enoate
SMILESC=C(C(=O)OC)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H21F3N2O3/c1-18(25(33)34-2)31(17-20-6-11-21(12-7-20)23-5-3-4-16-30-23)24(32)15-10-19-8-13-22(14-9-19)26(27,28)29/h3-16H,1,17H2,2H3/b15-10+
InChIKeyTVLPTYHHCUUEON-XNTDXEJSSA-N
XLogP5.50
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]prop-2-enoate?
The IUPAC name of methyl 2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]prop-2-enoate (CID 67385235) is methyl 2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]prop-2-enoate.
What is the SMILES notation for methyl 2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]prop-2-enoate?
The canonical SMILES for methyl 2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]prop-2-enoate is C=C(C(=O)OC)N(Cc1ccc(-c2ccccn2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]prop-2-enoate?
The InChIKey is TVLPTYHHCUUEON-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H21F3N2O3/c1-18(25(33)34-2)31(17-20-6-11-21(12-7-20)23-5-3-4-16-30-23)24(32)15-10-19-8-13-22(14-9-19)26(27,28)29/h3-16H,1,17H2,2H3/b15-10+.
What are the key properties of methyl 2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]prop-2-enoate?
methyl 2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]prop-2-enoate has a molecular weight of 466.46 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-pyridin-2-ylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]prop-2-enoate is sourced from PubChem (CID 67385235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).