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

C21H20F3NO3 — CID 11990037

IUPAC2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C21H20F3NO3/c22-21(23,24)13-6-9-17-16(10-13)20-15(8-7-14(28-20)11-18(26)27)19(25-17)12-4-2-1-3-5-12/h1-6,9-10,14-15,19-20,25H,7-8,11H2,(H,26,27)/t14-,15+,19+,20+/m1/s1
InChIKeyHYTPJOWYQTZDQC-QBTDHISASA-N
MW391.39 g/mol
LogP5.18
Rot. Bonds3

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

2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]acetic acid (PubChem CID 11990037) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]acetic acid
PubChem CID11990037
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C21H20F3NO3/c22-21(23,24)13-6-9-17-16(10-13)20-15(8-7-14(28-20)11-18(26)27)19(25-17)12-4-2-1-3-5-12/h1-6,9-10,14-15,19-20,25H,7-8,11H2,(H,26,27)/t14-,15+,19+,20+/m1/s1
InChIKeyHYTPJOWYQTZDQC-QBTDHISASA-N
XLogP5.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.39
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]acetic acid (CID 11990037) is 2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]acetic acid is O=C(O)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of 2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]acetic acid?
The InChIKey is HYTPJOWYQTZDQC-QBTDHISASA-N. The full InChI is InChI=1S/C21H20F3NO3/c22-21(23,24)13-6-9-17-16(10-13)20-15(8-7-14(28-20)11-18(26)27)19(25-17)12-4-2-1-3-5-12/h1-6,9-10,14-15,19-20,25H,7-8,11H2,(H,26,27)/t14-,15+,19+,20+/m1/s1.
What are the key properties of 2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]acetic acid?
2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]acetic acid has a molecular weight of 391.39 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]acetic acid is sourced from PubChem (CID 11990037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).