(3R)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C18H15F3N2O3 — CID 124693385

IUPAC(3R)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1nc(C(F)(F)F)ccc1C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C18H15F3N2O3/c1-10-13(6-7-15(22-10)18(19,20)21)16(24)23-9-12-5-3-2-4-11(12)8-14(23)17(25)26/h2-7,14H,8-9H2,1H3,(H,25,26)/t14-/m1/s1
InChIKeyDOEBEHMQXAQKOW-CQSZACIVSA-N
MW364.32 g/mol
LogP3.06
Rot. Bonds2

About (3R)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 124693385) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is (3R)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID124693385
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name(3R)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1nc(C(F)(F)F)ccc1C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C18H15F3N2O3/c1-10-13(6-7-15(22-10)18(19,20)21)16(24)23-9-12-5-3-2-4-11(12)8-14(23)17(25)26/h2-7,14H,8-9H2,1H3,(H,25,26)/t14-/m1/s1
InChIKeyDOEBEHMQXAQKOW-CQSZACIVSA-N
XLogP3.06
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]piperidine-2-carboxylic acid
CID 119137791
(3S)-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine-3-carboxylic acid
CID 125133041
2-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196076
2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16793577
2-(4-methoxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195598
2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120976569
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124546478
(3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 28779024
2-(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517782
2-(5-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43209932
(3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951143

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 124693385) is (3R)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1nc(C(F)(F)F)ccc1C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O.
What is the InChIKey of (3R)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is DOEBEHMQXAQKOW-CQSZACIVSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c1-10-13(6-7-15(22-10)18(19,20)21)16(24)23-9-12-5-3-2-4-11(12)8-14(23)17(25)26/h2-7,14H,8-9H2,1H3,(H,25,26)/t14-/m1/s1.
What are the key properties of (3R)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 364.32 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 124693385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).