(3aR,7aR)-2-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

C19H19F3N2O3 — CID 154811365

IUPAC(3aR,7aR)-2-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cc(N2C[C@@H]3CCOC[C@]3(C(=O)O)C2)c2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C19H19F3N2O3/c1-11-6-16(14-7-12(19(20,21)22)2-3-15(14)23-11)24-8-13-4-5-27-10-18(13,9-24)17(25)26/h2-3,6-7,13H,4-5,8-10H2,1H3,(H,25,26)/t13-,18+/m0/s1
InChIKeyQEMWTDUTUJTQTQ-SCLBCKFNSA-N
MW380.37 g/mol
LogP3.49
Rot. Bonds2

About (3aR,7aR)-2-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

(3aR,7aR)-2-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154811365) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is (3aR,7aR)-2-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154811365
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name(3aR,7aR)-2-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cc(N2C[C@@H]3CCOC[C@]3(C(=O)O)C2)c2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C19H19F3N2O3/c1-11-6-16(14-7-12(19(20,21)22)2-3-15(14)23-11)24-8-13-4-5-27-10-18(13,9-24)17(25)26/h2-3,6-7,13H,4-5,8-10H2,1H3,(H,25,26)/t13-,18+/m0/s1
InChIKeyQEMWTDUTUJTQTQ-SCLBCKFNSA-N
XLogP3.49
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-2-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]pyrrolidine-3-carboxylic acid
CID 135116153
(3R,4R)-4-(hydroxymethyl)-1-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]piperidin-3-ol
CID 155914575
2-methyl-4-piperazin-1-yl-6-(trifluoromethyl)quinoline
CID 121236001
(3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812106
(3aS,6aR)-2-[6-fluoro-2-(methoxymethyl)quinolin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063087
1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]pyrrolidine-2-carboxylic acid
CID 23477096
4-[1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]morpholine
CID 134713018
(3aR,7aR)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811552
(3aR,7aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811655
ethyl 1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidine-3-carboxylate
CID 23477113
2,4-dimethyl-6-(trifluoromethyl)quinoline;ethane
CID 145015225
(3aR,7aR)-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812250

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (CID 154811365) is (3aR,7aR)-2-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is Cc1cc(N2C[C@@H]3CCOC[C@]3(C(=O)O)C2)c2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of (3aR,7aR)-2-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is QEMWTDUTUJTQTQ-SCLBCKFNSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c1-11-6-16(14-7-12(19(20,21)22)2-3-15(14)23-11)24-8-13-4-5-27-10-18(13,9-24)17(25)26/h2-3,6-7,13H,4-5,8-10H2,1H3,(H,25,26)/t13-,18+/m0/s1.
What are the key properties of (3aR,7aR)-2-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,7aR)-2-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 380.37 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154811365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).