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

C28H34F3N3O3 — CID 59777980

IUPAC1-[[(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
SMILESO=C(NCCO)C1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C28H34F3N3O3/c29-28(30,31)20-6-9-24-23(16-20)26-22(25(33-24)18-4-2-1-3-5-18)8-7-21(37-26)17-34-13-10-19(11-14-34)27(36)32-12-15-35/h1-6,9,16,19,21-22,25-26,33,35H,7-8,10-15,17H2,(H,32,36)/t21-,22+,25+,26+/m1/s1
InChIKeyNBJLFCCZJYPYBR-HRHCJDDBSA-N
MW517.59 g/mol
LogP4.53
Rot. Bonds6

About 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

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 (PubChem CID 59777980) has the molecular formula C28H34F3N3O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID59777980
Molecular FormulaC28H34F3N3O3
Molecular Weight517.59 g/mol
Exact Mass517.26
IUPAC Name1-[[(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
SMILESO=C(NCCO)C1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C28H34F3N3O3/c29-28(30,31)20-6-9-24-23(16-20)26-22(25(33-24)18-4-2-1-3-5-18)8-7-21(37-26)17-34-13-10-19(11-14-34)27(36)32-12-15-35/h1-6,9,16,19,21-22,25-26,33,35H,7-8,10-15,17H2,(H,32,36)/t21-,22+,25+,26+/m1/s1
InChIKeyNBJLFCCZJYPYBR-HRHCJDDBSA-N
XLogP4.53
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 143069925
5-hydroxy-N-[[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]pentanamide
CID 143454367
[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 58956614
[(2S,4aS,5S,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanamine
CID 59777920
(2S,4aS,5S,10bS)-9-tert-butyl-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 58956513
[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl benzoate
CID 59778054
tert-butyl 4-[2-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylcarbamoylamino]ethyl]piperazine-1-carboxylate
CID 59778085
1-[[(2R,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea
CID 162600628
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]-3-(2-amino-2-methylpropyl)urea
CID 67434244
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]-2-methylhydrazine
CID 59777911
[(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-(dimethylamino)ethyl]carbamate
CID 58956363

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCO)C1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is NBJLFCCZJYPYBR-HRHCJDDBSA-N. The full InChI is InChI=1S/C28H34F3N3O3/c29-28(30,31)20-6-9-24-23(16-20)26-22(25(33-24)18-4-2-1-3-5-18)8-7-21(37-26)17-34-13-10-19(11-14-34)27(36)32-12-15-35/h1-6,9,16,19,21-22,25-26,33,35H,7-8,10-15,17H2,(H,32,36)/t21-,22+,25+,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 517.59 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59777980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).