N-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide

C22H23Cl2F3N2O — CID 24937080

IUPACN-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1c(Cl)cc(N2CCc3cc(Cl)ccc3C2)cc1C(F)(F)F
InChIInChI=1S/C22H23Cl2F3N2O/c1-21(2,3)11-19(30)28-20-17(22(25,26)27)9-16(10-18(20)24)29-7-6-13-8-15(23)5-4-14(13)12-29/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,28,30)
InChIKeyRHIVKINPKAPVFG-UHFFFAOYSA-N
MW459.34 g/mol
LogP6.95
Rot. Bonds3

About N-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide

N-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide (PubChem CID 24937080) has the molecular formula C22H23Cl2F3N2O and a molecular weight of 459.34 g/mol. Its IUPAC name is N-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
PubChem CID24937080
Molecular FormulaC22H23Cl2F3N2O
Molecular Weight459.34 g/mol
Exact Mass458.11
IUPAC NameN-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1c(Cl)cc(N2CCc3cc(Cl)ccc3C2)cc1C(F)(F)F
InChIInChI=1S/C22H23Cl2F3N2O/c1-21(2,3)11-19(30)28-20-17(22(25,26)27)9-16(10-18(20)24)29-7-6-13-8-15(23)5-4-14(13)12-29/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,28,30)
InChIKeyRHIVKINPKAPVFG-UHFFFAOYSA-N
XLogP6.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.34
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)-2-(3-chloro-4-fluorophenyl)acetamide
CID 122172681
N-[(4R)-1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl]-2-(3-chloro-4-fluorophenyl)acetamide
CID 122172686
N-[4-[4-(3-chlorophenyl)piperidin-1-yl]-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 73669720
N-[4-[4-(4-chlorophenyl)piperidin-1-yl]-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 73669723
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
CID 10111766
N-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
CID 10135771
N-[2-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 24936950
N-(2-chloro-4-(3,4-dihydroisoquinolin-2(1H)-yl)-6-(trifluoromethyl)phenyl)-3-cyclopentyl propanamide
CID 24936952
N-(2-chloro-4-(6-fluoro-3,4-dihydroisoquinolin-2(1H)-yl)-6-(trifluoromethyl)phenyl)-3,3-dimethylbutanamide
CID 24936953
N-[2-Chloro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-trifluoromethyl-phenyl]-3-cyclopentyl propionamide
CID 24937077
N-[2-Chloro-6-trifluoromethyl-4-(6-trifluoromethyl-3,4-dihydro-1H-isoquinolin-2-yl)-phenyl]-3 3-dimethyl butanamide
CID 24937079
N-[2-Chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-trifluoromethyl-phenyl]-3,3-dimethylbutanamide
CID 24937082

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide (CID 24937080) is N-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1c(Cl)cc(N2CCc3cc(Cl)ccc3C2)cc1C(F)(F)F.
What is the InChIKey of N-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide?
The InChIKey is RHIVKINPKAPVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2F3N2O/c1-21(2,3)11-19(30)28-20-17(22(25,26)27)9-16(10-18(20)24)29-7-6-13-8-15(23)5-4-14(13)12-29/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,28,30).
What are the key properties of N-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide?
N-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide has a molecular weight of 459.34 g/mol, XLogP of 6.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 24937080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).