1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol

C26H30F6N2O2 — CID 88981742

IUPAC1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol
SMILESOC1(C(F)(F)F)CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3C2C=CC=CC2)CC1
InChIInChI=1S/C26H30F6N2O2/c27-25(28,29)17-6-9-21-20(14-17)23-19(22(33-21)16-4-2-1-3-5-16)8-7-18(36-23)15-34-12-10-24(35,11-13-34)26(30,31)32/h1-4,6,9,14,16,18-19,22-23,33,35H,5,7-8,10-13,15H2/t16?,18-,19+,22+,23+/m1/s1
InChIKeyKIMZTEPADLZQPD-SQCKVKAVSA-N
MW516.53 g/mol
LogP5.86
Rot. Bonds3

About 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol

1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol (PubChem CID 88981742) has the molecular formula C26H30F6N2O2 and a molecular weight of 516.53 g/mol. Its IUPAC name is 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol
PubChem CID88981742
Molecular FormulaC26H30F6N2O2
Molecular Weight516.53 g/mol
Exact Mass516.22
IUPAC Name1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol
SMILESOC1(C(F)(F)F)CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3C2C=CC=CC2)CC1
InChIInChI=1S/C26H30F6N2O2/c27-25(28,29)17-6-9-21-20(14-17)23-19(22(33-21)16-4-2-1-3-5-16)8-7-18(36-23)15-34-12-10-24(35,11-13-34)26(30,31)32/h1-4,6,9,14,16,18-19,22-23,33,35H,5,7-8,10-13,15H2/t16?,18-,19+,22+,23+/m1/s1
InChIKeyKIMZTEPADLZQPD-SQCKVKAVSA-N
XLogP5.86
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol with MolForge

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

Launch Full Analysis

Related Compounds

1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(4-fluorophenyl)piperidin-4-amine
CID 70804174
N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-2-piperazin-1-ylacetamide
CID 70800795
N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]methanesulfonamide
CID 70801122
[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate
CID 70804006
1-[2-[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-3-[2-(dimethylamino)ethyl]urea
CID 70801538
tert-butyl N-[4-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]butyl]carbamate
CID 70804137
N-[2-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethyl]-3-pyridin-3-ylpropanamide
CID 70801109
N-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-hydroxyethylamino)propane-1-sulfonamide
CID 70801160
(2R,4aS,5S,10bS)-9-chloro-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 70801092
tert-butyl 4-[[(2R,4aS,5S,10bS)-9-bromo-5-cyclohexa-2,4-dien-1-yl-7-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate
CID 70801170
ethyl 4-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazine-1-carboxylate
CID 58956669
1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
CID 59777980

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol?
The IUPAC name of 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol (CID 88981742) is 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol.
What is the SMILES notation for 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol?
The canonical SMILES for 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol is OC1(C(F)(F)F)CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3C2C=CC=CC2)CC1.
What is the InChIKey of 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol?
The InChIKey is KIMZTEPADLZQPD-SQCKVKAVSA-N. The full InChI is InChI=1S/C26H30F6N2O2/c27-25(28,29)17-6-9-21-20(14-17)23-19(22(33-21)16-4-2-1-3-5-16)8-7-18(36-23)15-34-12-10-24(35,11-13-34)26(30,31)32/h1-4,6,9,14,16,18-19,22-23,33,35H,5,7-8,10-13,15H2/t16?,18-,19+,22+,23+/m1/s1.
What are the key properties of 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol?
1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol has a molecular weight of 516.53 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol is sourced from PubChem (CID 88981742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).