4-[[7-[[3-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide

C36H30F3N5O6 — CID 58902254

IUPAC4-[[7-[[3-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cc(CNC(=O)CN4C(=O)c5ccccc5C4=O)cc(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C36H30F3N5O6/c1-40-33(47)30-17-27(10-11-41-30)50-26-9-8-21-6-7-22(14-23(21)15-26)32(46)43-25-13-20(12-24(16-25)36(37,38)39)18-42-31(45)19-44-34(48)28-4-2-3-5-29(28)35(44)49/h2-5,8-13,15-17,22H,6-7,14,18-19H2,1H3,(H,40,47)(H,42,45)(H,43,46)
InChIKeyPLYSXEPJPCHHIX-UHFFFAOYSA-N
MW685.66 g/mol
LogP4.91
Rot. Bonds9

About 4-[[7-[[3-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide

4-[[7-[[3-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 58902254) has the molecular formula C36H30F3N5O6 and a molecular weight of 685.66 g/mol. Its IUPAC name is 4-[[7-[[3-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[7-[[3-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID58902254
Molecular FormulaC36H30F3N5O6
Molecular Weight685.66 g/mol
Exact Mass685.21
IUPAC Name4-[[7-[[3-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cc(CNC(=O)CN4C(=O)c5ccccc5C4=O)cc(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C36H30F3N5O6/c1-40-33(47)30-17-27(10-11-41-30)50-26-9-8-21-6-7-22(14-23(21)15-26)32(46)43-25-13-20(12-24(16-25)36(37,38)39)18-42-31(45)19-44-34(48)28-4-2-3-5-29(28)35(44)49/h2-5,8-13,15-17,22H,6-7,14,18-19H2,1H3,(H,40,47)(H,42,45)(H,43,46)
InChIKeyPLYSXEPJPCHHIX-UHFFFAOYSA-N
XLogP4.91
TPSA146.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.66
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[7-[[3-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[[3-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[7-[[3-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide (CID 58902254) is 4-[[7-[[3-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[7-[[3-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[7-[[3-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cc(CNC(=O)CN4C(=O)c5ccccc5C4=O)cc(C(F)(F)F)c2)CC3)ccn1.
What is the InChIKey of 4-[[7-[[3-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is PLYSXEPJPCHHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3N5O6/c1-40-33(47)30-17-27(10-11-41-30)50-26-9-8-21-6-7-22(14-23(21)15-26)32(46)43-25-13-20(12-24(16-25)36(37,38)39)18-42-31(45)19-44-34(48)28-4-2-3-5-29(28)35(44)49/h2-5,8-13,15-17,22H,6-7,14,18-19H2,1H3,(H,40,47)(H,42,45)(H,43,46).
What are the key properties of 4-[[7-[[3-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[7-[[3-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 685.66 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[[3-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 58902254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).