(1R)-N-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C21H23F3N2O — CID 59536331

IUPAC(1R)-N-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O/c1-20(2,3)25-19(27)26-13-12-14-6-4-5-7-17(14)18(26)15-8-10-16(11-9-15)21(22,23)24/h4-11,18H,12-13H2,1-3H3,(H,25,27)/t18-/m1/s1
InChIKeyJISPWJVBLUILMZ-GOSISDBHSA-N
MW376.42 g/mol
LogP5.16
Rot. Bonds1

About (1R)-N-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1R)-N-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 59536331) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is (1R)-N-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1R)-N-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID59536331
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name(1R)-N-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O/c1-20(2,3)25-19(27)26-13-12-14-6-4-5-7-17(14)18(26)15-8-10-16(11-9-15)21(22,23)24/h4-11,18H,12-13H2,1-3H3,(H,25,27)/t18-/m1/s1
InChIKeyJISPWJVBLUILMZ-GOSISDBHSA-N
XLogP5.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1R)-N-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 59536331) is (1R)-N-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1R)-N-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1R)-N-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)(C)NC(=O)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1R)-N-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is JISPWJVBLUILMZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23F3N2O/c1-20(2,3)25-19(27)26-13-12-14-6-4-5-7-17(14)18(26)15-8-10-16(11-9-15)21(22,23)24/h4-11,18H,12-13H2,1-3H3,(H,25,27)/t18-/m1/s1.
What are the key properties of (1R)-N-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1R)-N-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 5.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-tert-butyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 59536331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).