2-(tert-butylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

C22H23F3N2O3 — CID 118917162

IUPAC2-(tert-butylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)O)c2C1
InChIInChI=1S/C22H23F3N2O3/c1-21(2,3)26-20(30)27-10-9-16-15(7-8-17(19(28)29)18(16)12-27)13-5-4-6-14(11-13)22(23,24)25/h4-8,11H,9-10,12H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyBBLLLLVDZHYMIO-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.94
Rot. Bonds2

About 2-(tert-butylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

2-(tert-butylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 118917162) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-(tert-butylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name2-(tert-butylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
PubChem CID118917162
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name2-(tert-butylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)O)c2C1
InChIInChI=1S/C22H23F3N2O3/c1-21(2,3)26-20(30)27-10-9-16-15(7-8-17(19(28)29)18(16)12-27)13-5-4-6-14(11-13)22(23,24)25/h4-8,11H,9-10,12H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyBBLLLLVDZHYMIO-UHFFFAOYSA-N
XLogP4.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The IUPAC name of 2-(tert-butylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 118917162) is 2-(tert-butylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.
What is the SMILES notation for 2-(tert-butylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The canonical SMILES for 2-(tert-butylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is CC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)O)c2C1.
What is the InChIKey of 2-(tert-butylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The InChIKey is BBLLLLVDZHYMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-21(2,3)26-20(30)27-10-9-16-15(7-8-17(19(28)29)18(16)12-27)13-5-4-6-14(11-13)22(23,24)25/h4-8,11H,9-10,12H2,1-3H3,(H,26,30)(H,28,29).
What are the key properties of 2-(tert-butylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
2-(tert-butylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 420.43 g/mol, XLogP of 4.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 118917162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).