1-(pyridin-2-ylmethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-4-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C26H14F6N2O3 — CID 175443911

IUPAC1-(pyridin-2-ylmethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-4-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(C#Cc2ccc(OC(F)(F)F)cc2)=C(c2ccc(C(F)(F)F)cc2)C(=O)N1Cc1ccccn1
InChIInChI=1S/C26H14F6N2O3/c27-25(28,29)18-9-7-17(8-10-18)22-21(13-6-16-4-11-20(12-5-16)37-26(30,31)32)23(35)34(24(22)36)15-19-3-1-2-14-33-19/h1-5,7-12,14H,15H2
InChIKeyBQUUMFLOKIYYFF-UHFFFAOYSA-N
MW516.40 g/mol
LogP5.37
Rot. Bonds4

About 1-(pyridin-2-ylmethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-4-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione

1-(pyridin-2-ylmethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-4-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 175443911) has the molecular formula C26H14F6N2O3 and a molecular weight of 516.40 g/mol. Its IUPAC name is 1-(pyridin-2-ylmethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-4-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(pyridin-2-ylmethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-4-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID175443911
Molecular FormulaC26H14F6N2O3
Molecular Weight516.40 g/mol
Exact Mass516.09
IUPAC Name1-(pyridin-2-ylmethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-4-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(C#Cc2ccc(OC(F)(F)F)cc2)=C(c2ccc(C(F)(F)F)cc2)C(=O)N1Cc1ccccn1
InChIInChI=1S/C26H14F6N2O3/c27-25(28,29)18-9-7-17(8-10-18)22-21(13-6-16-4-11-20(12-5-16)37-26(30,31)32)23(35)34(24(22)36)15-19-3-1-2-14-33-19/h1-5,7-12,14H,15H2
InChIKeyBQUUMFLOKIYYFF-UHFFFAOYSA-N
XLogP5.37
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.40
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592708
3-phenylsulfanyl-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576509
3-(3,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110587659
3-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110543517
3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110575001
3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110551062
3-[bis(2-methoxyethyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576502
3-(N-ethylanilino)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576504
3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110586146
(1R,9S)-11-(pyridin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40533537
3-morpholin-4-yl-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576493
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110546385

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-2-ylmethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-4-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-(pyridin-2-ylmethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-4-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 175443911) is 1-(pyridin-2-ylmethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-4-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-(pyridin-2-ylmethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-4-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-(pyridin-2-ylmethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-4-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione is O=C1C(C#Cc2ccc(OC(F)(F)F)cc2)=C(c2ccc(C(F)(F)F)cc2)C(=O)N1Cc1ccccn1.
What is the InChIKey of 1-(pyridin-2-ylmethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-4-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is BQUUMFLOKIYYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F6N2O3/c27-25(28,29)18-9-7-17(8-10-18)22-21(13-6-16-4-11-20(12-5-16)37-26(30,31)32)23(35)34(24(22)36)15-19-3-1-2-14-33-19/h1-5,7-12,14H,15H2.
What are the key properties of 1-(pyridin-2-ylmethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-4-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
1-(pyridin-2-ylmethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-4-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 516.40 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-2-ylmethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-4-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 175443911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).