4-[6-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one

C29H25F3N2O4 — CID 165394159

IUPAC4-[6-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCCN(Cc1ccccc1C(F)(F)F)c1ccc(-c2c3c(cc4cc(OC)c(OC)cc24)COC3=O)cn1
InChIInChI=1S/C29H25F3N2O4/c1-4-34(15-18-7-5-6-8-22(18)29(30,31)32)25-10-9-17(14-33-25)26-21-13-24(37-3)23(36-2)12-19(21)11-20-16-38-28(35)27(20)26/h5-14H,4,15-16H2,1-3H3
InChIKeyYIXIOMFVWLOOFY-UHFFFAOYSA-N
MW522.52 g/mol
LogP6.63
Rot. Bonds7

About 4-[6-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one

4-[6-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one (PubChem CID 165394159) has the molecular formula C29H25F3N2O4 and a molecular weight of 522.52 g/mol. Its IUPAC name is 4-[6-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name4-[6-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
PubChem CID165394159
Molecular FormulaC29H25F3N2O4
Molecular Weight522.52 g/mol
Exact Mass522.18
IUPAC Name4-[6-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCCN(Cc1ccccc1C(F)(F)F)c1ccc(-c2c3c(cc4cc(OC)c(OC)cc24)COC3=O)cn1
InChIInChI=1S/C29H25F3N2O4/c1-4-34(15-18-7-5-6-8-22(18)29(30,31)32)25-10-9-17(14-33-25)26-21-13-24(37-3)23(36-2)12-19(21)11-20-16-38-28(35)27(20)26/h5-14H,4,15-16H2,1-3H3
InChIKeyYIXIOMFVWLOOFY-UHFFFAOYSA-N
XLogP6.63
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 4-[6-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one (CID 165394159) is 4-[6-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 4-[6-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 4-[6-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one is CCN(Cc1ccccc1C(F)(F)F)c1ccc(-c2c3c(cc4cc(OC)c(OC)cc24)COC3=O)cn1.
What is the InChIKey of 4-[6-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is YIXIOMFVWLOOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O4/c1-4-34(15-18-7-5-6-8-22(18)29(30,31)32)25-10-9-17(14-33-25)26-21-13-24(37-3)23(36-2)12-19(21)11-20-16-38-28(35)27(20)26/h5-14H,4,15-16H2,1-3H3.
What are the key properties of 4-[6-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
4-[6-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 522.52 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 165394159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).