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

C35H29F3N4O5 — CID 58902220

IUPAC4-[[7-[[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-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(CCN4C(=O)c5ccccc5C4=O)cc(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C35H29F3N4O5/c1-39-32(44)30-19-27(10-12-40-30)47-26-9-8-21-6-7-22(16-23(21)17-26)31(43)41-25-15-20(14-24(18-25)35(36,37)38)11-13-42-33(45)28-4-2-3-5-29(28)34(42)46/h2-5,8-10,12,14-15,17-19,22H,6-7,11,13,16H2,1H3,(H,39,44)(H,41,43)
InChIKeyMRZWCNPVTOFRBR-UHFFFAOYSA-N
MW642.63 g/mol
LogP5.83
Rot. Bonds8

About 4-[[7-[[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-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)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 58902220) has the molecular formula C35H29F3N4O5 and a molecular weight of 642.63 g/mol. Its IUPAC name is 4-[[7-[[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-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)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID58902220
Molecular FormulaC35H29F3N4O5
Molecular Weight642.63 g/mol
Exact Mass642.21
IUPAC Name4-[[7-[[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-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(CCN4C(=O)c5ccccc5C4=O)cc(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C35H29F3N4O5/c1-39-32(44)30-19-27(10-12-40-30)47-26-9-8-21-6-7-22(16-23(21)17-26)31(43)41-25-15-20(14-24(18-25)35(36,37)38)11-13-42-33(45)28-4-2-3-5-29(28)34(42)46/h2-5,8-10,12,14-15,17-19,22H,6-7,11,13,16H2,1H3,(H,39,44)(H,41,43)
InChIKeyMRZWCNPVTOFRBR-UHFFFAOYSA-N
XLogP5.83
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.63
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-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)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide (CID 58902220) is 4-[[7-[[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-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)ethyl]-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)ethyl]-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(CCN4C(=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)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is MRZWCNPVTOFRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N4O5/c1-39-32(44)30-19-27(10-12-40-30)47-26-9-8-21-6-7-22(16-23(21)17-26)31(43)41-25-15-20(14-24(18-25)35(36,37)38)11-13-42-33(45)28-4-2-3-5-29(28)34(42)46/h2-5,8-10,12,14-15,17-19,22H,6-7,11,13,16H2,1H3,(H,39,44)(H,41,43).
What are the key properties of 4-[[7-[[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-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)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 642.63 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 58902220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).