(4R)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

C19H14F6N2O3 — CID 89418454

IUPAC(4R)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)[C@H]1CN(CC(F)(F)F)C(=O)c2ccccc21
InChIInChI=1S/C19H14F6N2O3/c20-18(21,22)10-27-9-15(13-6-1-2-7-14(13)17(27)29)16(28)26-11-4-3-5-12(8-11)30-19(23,24)25/h1-8,15H,9-10H2,(H,26,28)/t15-/m0/s1
InChIKeyFJIMNCTZPAKNAM-HNNXBMFYSA-N
MW432.32 g/mol
LogP4.33
Rot. Bonds4

About (4R)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide

(4R)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 89418454) has the molecular formula C19H14F6N2O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is (4R)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(4R)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID89418454
Molecular FormulaC19H14F6N2O3
Molecular Weight432.32 g/mol
Exact Mass432.09
IUPAC Name(4R)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)[C@H]1CN(CC(F)(F)F)C(=O)c2ccccc21
InChIInChI=1S/C19H14F6N2O3/c20-18(21,22)10-27-9-15(13-6-1-2-7-14(13)17(27)29)16(28)26-11-4-3-5-12(8-11)30-19(23,24)25/h1-8,15H,9-10H2,(H,26,28)/t15-/m0/s1
InChIKeyFJIMNCTZPAKNAM-HNNXBMFYSA-N
XLogP4.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

(3R,4S)-3-(1,3-diiminopropan-2-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 123315845
(3S,4S)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 71276343
N-[3-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
CID 52560778
1-ethylsulfonyl-N-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 38267925
tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 156743217
(3S)-1-(2-methylpropanoyl)-N-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 51937786
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
4-amino-N-[3-(trifluoromethoxy)phenyl]cyclohexane-1-carboxamide
CID 60848453
1-benzyl-N-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 60563034
2-(4-methoxyphenyl)-N-(3-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 152538857
2-(2,2,2-trifluoroethylamino)-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 78924197
N-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 75394664

Frequently Asked Questions

What is the IUPAC name of (4R)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (4R)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 89418454) is (4R)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (4R)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (4R)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is O=C(Nc1cccc(OC(F)(F)F)c1)[C@H]1CN(CC(F)(F)F)C(=O)c2ccccc21.
What is the InChIKey of (4R)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is FJIMNCTZPAKNAM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H14F6N2O3/c20-18(21,22)10-27-9-15(13-6-1-2-7-14(13)17(27)29)16(28)26-11-4-3-5-12(8-11)30-19(23,24)25/h1-8,15H,9-10H2,(H,26,28)/t15-/m0/s1.
What are the key properties of (4R)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide?
(4R)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 432.32 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-oxo-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 89418454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).