(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid

C17H13F3N2O3 — CID 71276331

IUPAC(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2C(=O)N(CC(F)(F)F)[C@H]1c1cccnc1
InChIInChI=1S/C17H13F3N2O3/c18-17(19,20)9-22-14(10-4-3-7-21-8-10)13(16(24)25)11-5-1-2-6-12(11)15(22)23/h1-8,13-14H,9H2,(H,24,25)/t13-,14+/m1/s1
InChIKeyPBUPDIAWZXEDNZ-KGLIPLIRSA-N
MW350.30 g/mol
LogP3.01
Rot. Bonds3

About (3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 71276331) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is (3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID71276331
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2C(=O)N(CC(F)(F)F)[C@H]1c1cccnc1
InChIInChI=1S/C17H13F3N2O3/c18-17(19,20)9-22-14(10-4-3-7-21-8-10)13(16(24)25)11-5-1-2-6-12(11)15(22)23/h1-8,13-14H,9H2,(H,24,25)/t13-,14+/m1/s1
InChIKeyPBUPDIAWZXEDNZ-KGLIPLIRSA-N
XLogP3.01
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid (CID 71276331) is (3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)[C@@H]1c2ccccc2C(=O)N(CC(F)(F)F)[C@H]1c1cccnc1.
What is the InChIKey of (3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is PBUPDIAWZXEDNZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c18-17(19,20)9-22-14(10-4-3-7-21-8-10)13(16(24)25)11-5-1-2-6-12(11)15(22)23/h1-8,13-14H,9H2,(H,24,25)/t13-,14+/m1/s1.
What are the key properties of (3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 350.30 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-oxo-3-pyridin-3-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 71276331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).