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

C24H29F3N2O — CID 24937078

IUPACN-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCc3cc(C(F)(F)F)ccc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C24H29F3N2O/c1-15-10-20(11-16(2)22(15)28-21(30)13-23(3,4)5)29-9-8-17-12-19(24(25,26)27)7-6-18(17)14-29/h6-7,10-12H,8-9,13-14H2,1-5H3,(H,28,30)
InChIKeyBUNUTIAYMZWFOP-UHFFFAOYSA-N
MW418.50 g/mol
LogP6.26
Rot. Bonds3

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

N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide (PubChem CID 24937078) has the molecular formula C24H29F3N2O and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
PubChem CID24937078
Molecular FormulaC24H29F3N2O
Molecular Weight418.50 g/mol
Exact Mass418.22
IUPAC NameN-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCc3cc(C(F)(F)F)ccc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C24H29F3N2O/c1-15-10-20(11-16(2)22(15)28-21(30)13-23(3,4)5)29-9-8-17-12-19(24(25,26)27)7-6-18(17)14-29/h6-7,10-12H,8-9,13-14H2,1-5H3,(H,28,30)
InChIKeyBUNUTIAYMZWFOP-UHFFFAOYSA-N
XLogP6.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide (CID 24937078) is N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide is Cc1cc(N2CCc3cc(C(F)(F)F)ccc3C2)cc(C)c1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide?
The InChIKey is BUNUTIAYMZWFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O/c1-15-10-20(11-16(2)22(15)28-21(30)13-23(3,4)5)29-9-8-17-12-19(24(25,26)27)7-6-18(17)14-29/h6-7,10-12H,8-9,13-14H2,1-5H3,(H,28,30).
What are the key properties of N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide?
N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 418.50 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 24937078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).