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

C35H33F3N4O3 — CID 66721518

IUPAC4-[[7-[[3-[2-(1,3-dihydroisoindol-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(CCN4Cc5ccccc5C4)cc(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C35H33F3N4O3/c1-39-34(44)32-19-31(10-12-40-32)45-30-9-8-23-6-7-24(16-27(23)17-30)33(43)41-29-15-22(14-28(18-29)35(36,37)38)11-13-42-20-25-4-2-3-5-26(25)21-42/h2-5,8-10,12,14-15,17-19,24H,6-7,11,13,16,20-21H2,1H3,(H,39,44)(H,41,43)
InChIKeySDHIBUJEIXWVAM-UHFFFAOYSA-N
MW614.67 g/mol
LogP6.55
Rot. Bonds8

About 4-[[7-[[3-[2-(1,3-dihydroisoindol-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-dihydroisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 66721518) 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]oxy]-N-methylpyridine-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]oxy]-N-methylpyridine-2-carboxamide
PubChem CID66721518
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]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cc(CCN4Cc5ccccc5C4)cc(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C35H33F3N4O3/c1-39-34(44)32-19-31(10-12-40-32)45-30-9-8-23-6-7-24(16-27(23)17-30)33(43)41-29-15-22(14-28(18-29)35(36,37)38)11-13-42-20-25-4-2-3-5-26(25)21-42/h2-5,8-10,12,14-15,17-19,24H,6-7,11,13,16,20-21H2,1H3,(H,39,44)(H,41,43)
InChIKeySDHIBUJEIXWVAM-UHFFFAOYSA-N
XLogP6.55
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 56.55
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]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-dihydroisoindol-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-dihydroisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide (CID 66721518) is 4-[[7-[[3-[2-(1,3-dihydroisoindol-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-dihydroisoindol-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-dihydroisoindol-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(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]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is SDHIBUJEIXWVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N4O3/c1-39-34(44)32-19-31(10-12-40-32)45-30-9-8-23-6-7-24(16-27(23)17-30)33(43)41-29-15-22(14-28(18-29)35(36,37)38)11-13-42-20-25-4-2-3-5-26(25)21-42/h2-5,8-10,12,14-15,17-19,24H,6-7,11,13,16,20-21H2,1H3,(H,39,44)(H,41,43).
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]oxy]-N-methylpyridine-2-carboxamide?
4-[[7-[[3-[2-(1,3-dihydroisoindol-2-yl)ethyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 614.67 g/mol, XLogP of 6.55, 8 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]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 66721518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).