(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid

C20H20F3NO3 — CID 70803880

IUPAC(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid
SMILESO=C(O)C1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1
InChIInChI=1S/C20H20F3NO3/c21-20(22,23)12-6-8-15-14(10-12)18-13(7-9-16(27-18)19(25)26)17(24-15)11-4-2-1-3-5-11/h1-4,6,8,10-11,13,16-18,24H,5,7,9H2,(H,25,26)/t11?,13-,16?,17-,18-/m0/s1
InChIKeyJUQCQIDUUUPNBV-ARZVAFNZSA-N
MW379.38 g/mol
LogP4.55
Rot. Bonds2

About (4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid

(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid (PubChem CID 70803880) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is (4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid
PubChem CID70803880
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid
SMILESO=C(O)C1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1
InChIInChI=1S/C20H20F3NO3/c21-20(22,23)12-6-8-15-14(10-12)18-13(7-9-16(27-18)19(25)26)17(24-15)11-4-2-1-3-5-11/h1-4,6,8,10-11,13,16-18,24H,5,7,9H2,(H,25,26)/t11?,13-,16?,17-,18-/m0/s1
InChIKeyJUQCQIDUUUPNBV-ARZVAFNZSA-N
XLogP4.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid?
The IUPAC name of (4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid (CID 70803880) is (4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid.
What is the SMILES notation for (4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid?
The canonical SMILES for (4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid is O=C(O)C1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1.
What is the InChIKey of (4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid?
The InChIKey is JUQCQIDUUUPNBV-ARZVAFNZSA-N. The full InChI is InChI=1S/C20H20F3NO3/c21-20(22,23)12-6-8-15-14(10-12)18-13(7-9-16(27-18)19(25)26)17(24-15)11-4-2-1-3-5-11/h1-4,6,8,10-11,13,16-18,24H,5,7,9H2,(H,25,26)/t11?,13-,16?,17-,18-/m0/s1.
What are the key properties of (4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid?
(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid has a molecular weight of 379.38 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid is sourced from PubChem (CID 70803880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).