(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid

C20H18F3NO3 — CID 58956476

IUPAC(4aS,5R,10bS)-5-phenyl-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]2c1ccccc1
InChIInChI=1S/C20H18F3NO3/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/h1-6,8,10,13,16-18,24H,7,9H2,(H,25,26)/t13-,16?,17-,18-/m0/s1
InChIKeySKUVEPDMZYSEKH-ZJGAOVERSA-N
MW377.36 g/mol
LogP4.79
Rot. Bonds2

About (4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid

(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid (PubChem CID 58956476) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid
PubChem CID58956476
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name(4aS,5R,10bS)-5-phenyl-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]2c1ccccc1
InChIInChI=1S/C20H18F3NO3/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/h1-6,8,10,13,16-18,24H,7,9H2,(H,25,26)/t13-,16?,17-,18-/m0/s1
InChIKeySKUVEPDMZYSEKH-ZJGAOVERSA-N
XLogP4.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,5R,10bS)-5-phenyl-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,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid?
The IUPAC name of (4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid (CID 58956476) is (4aS,5R,10bS)-5-phenyl-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,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid?
The canonical SMILES for (4aS,5R,10bS)-5-phenyl-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]2c1ccccc1.
What is the InChIKey of (4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid?
The InChIKey is SKUVEPDMZYSEKH-ZJGAOVERSA-N. The full InChI is InChI=1S/C20H18F3NO3/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/h1-6,8,10,13,16-18,24H,7,9H2,(H,25,26)/t13-,16?,17-,18-/m0/s1.
What are the key properties of (4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid?
(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid has a molecular weight of 377.36 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxylic acid is sourced from PubChem (CID 58956476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).