[(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

C25H30F3N3O3 — CID 58956363

IUPAC[(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
SMILESCN(C)CCNC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C25H30F3N3O3/c1-31(2)13-12-29-24(32)33-15-18-9-10-19-22(16-6-4-3-5-7-16)30-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18/h3-8,11,14,18-19,22-23,30H,9-10,12-13,15H2,1-2H3,(H,29,32)/t18-,19+,22+,23+/m1/s1
InChIKeyYHXZDVQILMCVNF-FUKQBSRTSA-N
MW477.53 g/mol
LogP5.00
Rot. Bonds6

About [(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

[(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 (PubChem CID 58956363) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58956363
Molecular FormulaC25H30F3N3O3
Molecular Weight477.53 g/mol
Exact Mass477.22
IUPAC Name[(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
SMILESCN(C)CCNC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C25H30F3N3O3/c1-31(2)13-12-29-24(32)33-15-18-9-10-19-22(16-6-4-3-5-7-16)30-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18/h3-8,11,14,18-19,22-23,30H,9-10,12-13,15H2,1-2H3,(H,29,32)/t18-,19+,22+,23+/m1/s1
InChIKeyYHXZDVQILMCVNF-FUKQBSRTSA-N
XLogP5.00
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN(C)CCNC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is YHXZDVQILMCVNF-FUKQBSRTSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c1-31(2)13-12-29-24(32)33-15-18-9-10-19-22(16-6-4-3-5-7-16)30-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18/h3-8,11,14,18-19,22-23,30H,9-10,12-13,15H2,1-2H3,(H,29,32)/t18-,19+,22+,23+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 477.53 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58956363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).