N-tert-butyl-8-[4-(3,4-dihydro-2H-quinolin-1-yl)butanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C34H38F3N3O2 — CID 159356960

IUPACN-tert-butyl-8-[4-(3,4-dihydro-2H-quinolin-1-yl)butanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)CCCN3CCCc4ccccc43)c2C1
InChIInChI=1S/C34H38F3N3O2/c1-33(2,3)38-32(42)40-20-17-27-26(24-10-6-12-25(21-24)34(35,36)37)15-16-28(29(27)22-40)31(41)14-8-19-39-18-7-11-23-9-4-5-13-30(23)39/h4-6,9-10,12-13,15-16,21H,7-8,11,14,17-20,22H2,1-3H3,(H,38,42)
InChIKeyLIAWIKARJBAWDY-UHFFFAOYSA-N
MW577.69 g/mol
LogP7.65
Rot. Bonds6

About N-tert-butyl-8-[4-(3,4-dihydro-2H-quinolin-1-yl)butanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-tert-butyl-8-[4-(3,4-dihydro-2H-quinolin-1-yl)butanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 159356960) has the molecular formula C34H38F3N3O2 and a molecular weight of 577.69 g/mol. Its IUPAC name is N-tert-butyl-8-[4-(3,4-dihydro-2H-quinolin-1-yl)butanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-8-[4-(3,4-dihydro-2H-quinolin-1-yl)butanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID159356960
Molecular FormulaC34H38F3N3O2
Molecular Weight577.69 g/mol
Exact Mass577.29
IUPAC NameN-tert-butyl-8-[4-(3,4-dihydro-2H-quinolin-1-yl)butanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)CCCN3CCCc4ccccc43)c2C1
InChIInChI=1S/C34H38F3N3O2/c1-33(2,3)38-32(42)40-20-17-27-26(24-10-6-12-25(21-24)34(35,36)37)15-16-28(29(27)22-40)31(41)14-8-19-39-18-7-11-23-9-4-5-13-30(23)39/h4-6,9-10,12-13,15-16,21H,7-8,11,14,17-20,22H2,1-3H3,(H,38,42)
InChIKeyLIAWIKARJBAWDY-UHFFFAOYSA-N
XLogP7.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-[4-(3,4-dihydro-2H-quinolin-1-yl)butanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-tert-butyl-8-[4-(3,4-dihydro-2H-quinolin-1-yl)butanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 159356960) is N-tert-butyl-8-[4-(3,4-dihydro-2H-quinolin-1-yl)butanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-tert-butyl-8-[4-(3,4-dihydro-2H-quinolin-1-yl)butanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-tert-butyl-8-[4-(3,4-dihydro-2H-quinolin-1-yl)butanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)CCCN3CCCc4ccccc43)c2C1.
What is the InChIKey of N-tert-butyl-8-[4-(3,4-dihydro-2H-quinolin-1-yl)butanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is LIAWIKARJBAWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N3O2/c1-33(2,3)38-32(42)40-20-17-27-26(24-10-6-12-25(21-24)34(35,36)37)15-16-28(29(27)22-40)31(41)14-8-19-39-18-7-11-23-9-4-5-13-30(23)39/h4-6,9-10,12-13,15-16,21H,7-8,11,14,17-20,22H2,1-3H3,(H,38,42).
What are the key properties of N-tert-butyl-8-[4-(3,4-dihydro-2H-quinolin-1-yl)butanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-tert-butyl-8-[4-(3,4-dihydro-2H-quinolin-1-yl)butanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 577.69 g/mol, XLogP of 7.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-[4-(3,4-dihydro-2H-quinolin-1-yl)butanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 159356960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).