N-(8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-ethyl-3-(trifluoromethyl)benzamide

C22H24ClF3N2O — CID 18382696

IUPACN-(8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-ethyl-3-(trifluoromethyl)benzamide
SMILESCCc1ccc(C(=O)Nc2ccc3c(c2Cl)CN(C)CC3(C)C)cc1C(F)(F)F
InChIInChI=1S/C22H24ClF3N2O/c1-5-13-6-7-14(10-17(13)22(24,25)26)20(29)27-18-9-8-16-15(19(18)23)11-28(4)12-21(16,2)3/h6-10H,5,11-12H2,1-4H3,(H,27,29)
InChIKeyKZNWCUZCROJKCM-UHFFFAOYSA-N
MW424.89 g/mol
LogP5.90
Rot. Bonds3

About N-(8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-ethyl-3-(trifluoromethyl)benzamide

N-(8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-ethyl-3-(trifluoromethyl)benzamide (PubChem CID 18382696) has the molecular formula C22H24ClF3N2O and a molecular weight of 424.89 g/mol. Its IUPAC name is N-(8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-ethyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-ethyl-3-(trifluoromethyl)benzamide
PubChem CID18382696
Molecular FormulaC22H24ClF3N2O
Molecular Weight424.89 g/mol
Exact Mass424.15
IUPAC NameN-(8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-ethyl-3-(trifluoromethyl)benzamide
SMILESCCc1ccc(C(=O)Nc2ccc3c(c2Cl)CN(C)CC3(C)C)cc1C(F)(F)F
InChIInChI=1S/C22H24ClF3N2O/c1-5-13-6-7-14(10-17(13)22(24,25)26)20(29)27-18-9-8-16-15(19(18)23)11-28(4)12-21(16,2)3/h6-10H,5,11-12H2,1-4H3,(H,27,29)
InChIKeyKZNWCUZCROJKCM-UHFFFAOYSA-N
XLogP5.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.89
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-ethyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-ethyl-3-(trifluoromethyl)benzamide (CID 18382696) is N-(8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-ethyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-ethyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-ethyl-3-(trifluoromethyl)benzamide is CCc1ccc(C(=O)Nc2ccc3c(c2Cl)CN(C)CC3(C)C)cc1C(F)(F)F.
What is the InChIKey of N-(8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-ethyl-3-(trifluoromethyl)benzamide?
The InChIKey is KZNWCUZCROJKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2O/c1-5-13-6-7-14(10-17(13)22(24,25)26)20(29)27-18-9-8-16-15(19(18)23)11-28(4)12-21(16,2)3/h6-10H,5,11-12H2,1-4H3,(H,27,29).
What are the key properties of N-(8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-ethyl-3-(trifluoromethyl)benzamide?
N-(8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-ethyl-3-(trifluoromethyl)benzamide has a molecular weight of 424.89 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)-4-ethyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 18382696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).