3-[(4aS,5R,10bS)-8,10-difluoro-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol

C19H16F5NO2 — CID 58956664

IUPAC3-[(4aS,5R,10bS)-8,10-difluoro-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
SMILESOc1cccc([C@@H]2Nc3cc(F)c(C(F)(F)F)c(F)c3[C@H]3OCCC[C@H]32)c1
InChIInChI=1S/C19H16F5NO2/c20-12-8-13-14(16(21)15(12)19(22,23)24)18-11(5-2-6-27-18)17(25-13)9-3-1-4-10(26)7-9/h1,3-4,7-8,11,17-18,25-26H,2,5-6H2/t11-,17-,18-/m0/s1
InChIKeyCFLUEKDIFPZQNW-NBHSMZAVSA-N
MW385.33 g/mol
LogP5.32
Rot. Bonds1

About 3-[(4aS,5R,10bS)-8,10-difluoro-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol

3-[(4aS,5R,10bS)-8,10-difluoro-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol (PubChem CID 58956664) has the molecular formula C19H16F5NO2 and a molecular weight of 385.33 g/mol. Its IUPAC name is 3-[(4aS,5R,10bS)-8,10-difluoro-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol.

Molecular Properties

Compound Name3-[(4aS,5R,10bS)-8,10-difluoro-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
PubChem CID58956664
Molecular FormulaC19H16F5NO2
Molecular Weight385.33 g/mol
Exact Mass385.11
IUPAC Name3-[(4aS,5R,10bS)-8,10-difluoro-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
SMILESOc1cccc([C@@H]2Nc3cc(F)c(C(F)(F)F)c(F)c3[C@H]3OCCC[C@H]32)c1
InChIInChI=1S/C19H16F5NO2/c20-12-8-13-14(16(21)15(12)19(22,23)24)18-11(5-2-6-27-18)17(25-13)9-3-1-4-10(26)7-9/h1,3-4,7-8,11,17-18,25-26H,2,5-6H2/t11-,17-,18-/m0/s1
InChIKeyCFLUEKDIFPZQNW-NBHSMZAVSA-N
XLogP5.32
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.33
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(4aS,5R,10bS)-8,10-difluoro-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,5R,10bS)-8,10-difluoro-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The IUPAC name of 3-[(4aS,5R,10bS)-8,10-difluoro-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol (CID 58956664) is 3-[(4aS,5R,10bS)-8,10-difluoro-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol.
What is the SMILES notation for 3-[(4aS,5R,10bS)-8,10-difluoro-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The canonical SMILES for 3-[(4aS,5R,10bS)-8,10-difluoro-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol is Oc1cccc([C@@H]2Nc3cc(F)c(C(F)(F)F)c(F)c3[C@H]3OCCC[C@H]32)c1.
What is the InChIKey of 3-[(4aS,5R,10bS)-8,10-difluoro-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The InChIKey is CFLUEKDIFPZQNW-NBHSMZAVSA-N. The full InChI is InChI=1S/C19H16F5NO2/c20-12-8-13-14(16(21)15(12)19(22,23)24)18-11(5-2-6-27-18)17(25-13)9-3-1-4-10(26)7-9/h1,3-4,7-8,11,17-18,25-26H,2,5-6H2/t11-,17-,18-/m0/s1.
What are the key properties of 3-[(4aS,5R,10bS)-8,10-difluoro-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
3-[(4aS,5R,10bS)-8,10-difluoro-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol has a molecular weight of 385.33 g/mol, XLogP of 5.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,5R,10bS)-8,10-difluoro-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol is sourced from PubChem (CID 58956664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).