4-[[7-[[3-[2-(1,3-dihydroisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]pyridine-2-carboxamide

C35H33F3N4O3 — CID 90950052

IUPAC4-[[7-[[3-[2-(1,3-dihydroisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(COc2ccc3c(c2)CC(C(=O)Nc2cc(CCN4Cc5ccccc5C4)cc(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C35H33F3N4O3/c36-35(37,38)29-13-22(10-12-42-19-26-3-1-2-4-27(26)20-42)14-30(18-29)41-34(44)25-6-5-24-7-8-31(17-28(24)16-25)45-21-23-9-11-40-32(15-23)33(39)43/h1-4,7-9,11,13-15,17-18,25H,5-6,10,12,16,19-21H2,(H2,39,43)(H,41,44)
InChIKeyNYCWMZMUNKIBAA-UHFFFAOYSA-N
MW614.67 g/mol
LogP6.08
Rot. Bonds9

About 4-[[7-[[3-[2-(1,3-dihydroisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]pyridine-2-carboxamide

4-[[7-[[3-[2-(1,3-dihydroisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]pyridine-2-carboxamide (PubChem CID 90950052) has the molecular formula C35H33F3N4O3 and a molecular weight of 614.67 g/mol. Its IUPAC name is 4-[[7-[[3-[2-(1,3-dihydroisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[7-[[3-[2-(1,3-dihydroisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]pyridine-2-carboxamide
PubChem CID90950052
Molecular FormulaC35H33F3N4O3
Molecular Weight614.67 g/mol
Exact Mass614.25
IUPAC Name4-[[7-[[3-[2-(1,3-dihydroisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(COc2ccc3c(c2)CC(C(=O)Nc2cc(CCN4Cc5ccccc5C4)cc(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C35H33F3N4O3/c36-35(37,38)29-13-22(10-12-42-19-26-3-1-2-4-27(26)20-42)14-30(18-29)41-34(44)25-6-5-24-7-8-31(17-28(24)16-25)45-21-23-9-11-40-32(15-23)33(39)43/h1-4,7-9,11,13-15,17-18,25H,5-6,10,12,16,19-21H2,(H2,39,43)(H,41,44)
InChIKeyNYCWMZMUNKIBAA-UHFFFAOYSA-N
XLogP6.08
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[7-[[3-[2-(1,3-dihydroisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[[3-[2-(1,3-dihydroisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]pyridine-2-carboxamide?
The IUPAC name of 4-[[7-[[3-[2-(1,3-dihydroisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]pyridine-2-carboxamide (CID 90950052) is 4-[[7-[[3-[2-(1,3-dihydroisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[7-[[3-[2-(1,3-dihydroisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[7-[[3-[2-(1,3-dihydroisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]pyridine-2-carboxamide is NC(=O)c1cc(COc2ccc3c(c2)CC(C(=O)Nc2cc(CCN4Cc5ccccc5C4)cc(C(F)(F)F)c2)CC3)ccn1.
What is the InChIKey of 4-[[7-[[3-[2-(1,3-dihydroisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]pyridine-2-carboxamide?
The InChIKey is NYCWMZMUNKIBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N4O3/c36-35(37,38)29-13-22(10-12-42-19-26-3-1-2-4-27(26)20-42)14-30(18-29)41-34(44)25-6-5-24-7-8-31(17-28(24)16-25)45-21-23-9-11-40-32(15-23)33(39)43/h1-4,7-9,11,13-15,17-18,25H,5-6,10,12,16,19-21H2,(H2,39,43)(H,41,44).
What are the key properties of 4-[[7-[[3-[2-(1,3-dihydroisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]pyridine-2-carboxamide?
4-[[7-[[3-[2-(1,3-dihydroisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]pyridine-2-carboxamide has a molecular weight of 614.67 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[[3-[2-(1,3-dihydroisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]pyridine-2-carboxamide is sourced from PubChem (CID 90950052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).