(1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide

C21H21F3N2O2 — CID 95096232

IUPAC(1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide
SMILESCCCN1C(=O)Cc2ccccc2[C@@H]1C(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F3N2O2/c1-2-11-26-18(27)12-14-7-3-5-9-16(14)19(26)20(28)25-13-15-8-4-6-10-17(15)21(22,23)24/h3-10,19H,2,11-13H2,1H3,(H,25,28)/t19-/m1/s1
InChIKeyZQKPNCKKILNVLU-LJQANCHMSA-N
MW390.41 g/mol
LogP3.86
Rot. Bonds5

About (1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide

(1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 95096232) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is (1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID95096232
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name(1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide
SMILESCCCN1C(=O)Cc2ccccc2[C@@H]1C(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F3N2O2/c1-2-11-26-18(27)12-14-7-3-5-9-16(14)19(26)20(28)25-13-15-8-4-6-10-17(15)21(22,23)24/h3-10,19H,2,11-13H2,1H3,(H,25,28)/t19-/m1/s1
InChIKeyZQKPNCKKILNVLU-LJQANCHMSA-N
XLogP3.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-[(2,4-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096224
(1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096226
N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147587
N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147588
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096228
N-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147773
N-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147665
(1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096122
(1S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096128
(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096129
2-oxo-1-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-3H-indole-5-carboxamide
CID 71840690
(1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096125

Frequently Asked Questions

What is the IUPAC name of (1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of (1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide (CID 95096232) is (1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for (1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for (1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide is CCCN1C(=O)Cc2ccccc2[C@@H]1C(=O)NCc1ccccc1C(F)(F)F.
What is the InChIKey of (1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is ZQKPNCKKILNVLU-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-2-11-26-18(27)12-14-7-3-5-9-16(14)19(26)20(28)25-13-15-8-4-6-10-17(15)21(22,23)24/h3-10,19H,2,11-13H2,1H3,(H,25,28)/t19-/m1/s1.
What are the key properties of (1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide?
(1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 390.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 95096232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).