1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

C25H23F4NO4 — CID 58438991

IUPAC1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(COc2cc(F)c3c(c2)OCC(CN2CCC=C(C(=O)O)C2)=C3)c(C(F)(F)F)c1
InChIInChI=1S/C25H23F4NO4/c1-15-4-5-18(21(7-15)25(27,28)29)14-33-19-9-22(26)20-8-16(13-34-23(20)10-19)11-30-6-2-3-17(12-30)24(31)32/h3-5,7-10H,2,6,11-14H2,1H3,(H,31,32)
InChIKeyMZJKBIDWLKBXGA-UHFFFAOYSA-N
MW477.45 g/mol
LogP5.22
Rot. Bonds6

About 1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 58438991) has the molecular formula C25H23F4NO4 and a molecular weight of 477.45 g/mol. Its IUPAC name is 1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID58438991
Molecular FormulaC25H23F4NO4
Molecular Weight477.45 g/mol
Exact Mass477.16
IUPAC Name1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(COc2cc(F)c3c(c2)OCC(CN2CCC=C(C(=O)O)C2)=C3)c(C(F)(F)F)c1
InChIInChI=1S/C25H23F4NO4/c1-15-4-5-18(21(7-15)25(27,28)29)14-33-19-9-22(26)20-8-16(13-34-23(20)10-19)11-30-6-2-3-17(12-30)24(31)32/h3-5,7-10H,2,6,11-14H2,1H3,(H,31,32)
InChIKeyMZJKBIDWLKBXGA-UHFFFAOYSA-N
XLogP5.22
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 58438991) is 1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccc(COc2cc(F)c3c(c2)OCC(CN2CCC=C(C(=O)O)C2)=C3)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is MZJKBIDWLKBXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4NO4/c1-15-4-5-18(21(7-15)25(27,28)29)14-33-19-9-22(26)20-8-16(13-34-23(20)10-19)11-30-6-2-3-17(12-30)24(31)32/h3-5,7-10H,2,6,11-14H2,1H3,(H,31,32).
What are the key properties of 1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 477.45 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 58438991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).