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

C28H23F3N2O4 — CID 165394350

IUPAC6,7-dimethoxy-4-[6-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4ccc(N(C)Cc5ccccc5C(F)(F)F)nc4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C28H23F3N2O4/c1-33(14-17-6-4-5-7-21(17)28(29,30)31)24-9-8-16(13-32-24)25-20-12-23(36-3)22(35-2)11-18(20)10-19-15-37-27(34)26(19)25/h4-13H,14-15H2,1-3H3
InChIKeyUHGLRZHYKYPOQN-UHFFFAOYSA-N
MW508.50 g/mol
LogP6.24
Rot. Bonds6

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

6,7-dimethoxy-4-[6-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one (PubChem CID 165394350) has the molecular formula C28H23F3N2O4 and a molecular weight of 508.50 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[6-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name6,7-dimethoxy-4-[6-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one
PubChem CID165394350
Molecular FormulaC28H23F3N2O4
Molecular Weight508.50 g/mol
Exact Mass508.16
IUPAC Name6,7-dimethoxy-4-[6-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4ccc(N(C)Cc5ccccc5C(F)(F)F)nc4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C28H23F3N2O4/c1-33(14-17-6-4-5-7-21(17)28(29,30)31)24-9-8-16(13-32-24)25-20-12-23(36-3)22(35-2)11-18(20)10-19-15-37-27(34)26(19)25/h4-13H,14-15H2,1-3H3
InChIKeyUHGLRZHYKYPOQN-UHFFFAOYSA-N
XLogP6.24
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[6-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 6,7-dimethoxy-4-[6-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one (CID 165394350) is 6,7-dimethoxy-4-[6-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 6,7-dimethoxy-4-[6-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 6,7-dimethoxy-4-[6-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one is COc1cc2cc3c(c(-c4ccc(N(C)Cc5ccccc5C(F)(F)F)nc4)c2cc1OC)C(=O)OC3.
What is the InChIKey of 6,7-dimethoxy-4-[6-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is UHGLRZHYKYPOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O4/c1-33(14-17-6-4-5-7-21(17)28(29,30)31)24-9-8-16(13-32-24)25-20-12-23(36-3)22(35-2)11-18(20)10-19-15-37-27(34)26(19)25/h4-13H,14-15H2,1-3H3.
What are the key properties of 6,7-dimethoxy-4-[6-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one?
6,7-dimethoxy-4-[6-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 508.50 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[6-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 165394350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).