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

C25H30F3N3O2 — CID 11990038

IUPAC2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCNC(=O)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C25H30F3N3O2/c1-31(2)13-12-29-22(32)15-18-9-10-19-23(16-6-4-3-5-7-16)30-21-11-8-17(25(26,27)28)14-20(21)24(19)33-18/h3-8,11,14,18-19,23-24,30H,9-10,12-13,15H2,1-2H3,(H,29,32)/t18-,19+,23+,24+/m1/s1
InChIKeyJWMXEDRZPLJNQU-GABIRTJKSA-N
MW461.53 g/mol
LogP4.78
Rot. Bonds6

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]-N-[2-(dimethylamino)ethyl]acetamide

2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 11990038) has the molecular formula C25H30F3N3O2 and a molecular weight of 461.53 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]-N-[2-(dimethylamino)ethyl]acetamide.

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]-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID11990038
Molecular FormulaC25H30F3N3O2
Molecular Weight461.53 g/mol
Exact Mass461.23
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]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCNC(=O)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C25H30F3N3O2/c1-31(2)13-12-29-22(32)15-18-9-10-19-23(16-6-4-3-5-7-16)30-21-11-8-17(25(26,27)28)14-20(21)24(19)33-18/h3-8,11,14,18-19,23-24,30H,9-10,12-13,15H2,1-2H3,(H,29,32)/t18-,19+,23+,24+/m1/s1
InChIKeyJWMXEDRZPLJNQU-GABIRTJKSA-N
XLogP4.78
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-N-[2-(dimethylamino)ethyl]acetamide 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]-N-[2-(dimethylamino)ethyl]acetamide?
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]-N-[2-(dimethylamino)ethyl]acetamide (CID 11990038) 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]-N-[2-(dimethylamino)ethyl]acetamide.
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]-N-[2-(dimethylamino)ethyl]acetamide?
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]-N-[2-(dimethylamino)ethyl]acetamide is CN(C)CCNC(=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]-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is JWMXEDRZPLJNQU-GABIRTJKSA-N. The full InChI is InChI=1S/C25H30F3N3O2/c1-31(2)13-12-29-22(32)15-18-9-10-19-23(16-6-4-3-5-7-16)30-21-11-8-17(25(26,27)28)14-20(21)24(19)33-18/h3-8,11,14,18-19,23-24,30H,9-10,12-13,15H2,1-2H3,(H,29,32)/t18-,19+,23+,24+/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]-N-[2-(dimethylamino)ethyl]acetamide?
2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 461.53 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 11990038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).