4-[(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]-2-oxobutanamide

C27H32F3N3O3 — CID 159336275

IUPAC4-[(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]-2-oxobutanamide
SMILESCN(C)CCNC(=O)C(=O)CC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C27H32F3N3O3/c1-33(2)15-14-31-26(35)23(34)13-10-19-9-11-20-24(17-6-4-3-5-7-17)32-22-12-8-18(27(28,29)30)16-21(22)25(20)36-19/h3-8,12,16,19-20,24-25,32H,9-11,13-15H2,1-2H3,(H,31,35)/t19-,20+,24+,25+/m1/s1
InChIKeyOHLCLHDPIZEWBT-PXTBKIQTSA-N
MW503.57 g/mol
LogP4.74
Rot. Bonds8

About 4-[(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]-2-oxobutanamide

4-[(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]-2-oxobutanamide (PubChem CID 159336275) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is 4-[(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]-2-oxobutanamide.

Molecular Properties

Compound Name4-[(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]-2-oxobutanamide
PubChem CID159336275
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Name4-[(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]-2-oxobutanamide
SMILESCN(C)CCNC(=O)C(=O)CC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C27H32F3N3O3/c1-33(2)15-14-31-26(35)23(34)13-10-19-9-11-20-24(17-6-4-3-5-7-17)32-22-12-8-18(27(28,29)30)16-21(22)25(20)36-19/h3-8,12,16,19-20,24-25,32H,9-11,13-15H2,1-2H3,(H,31,35)/t19-,20+,24+,25+/m1/s1
InChIKeyOHLCLHDPIZEWBT-PXTBKIQTSA-N
XLogP4.74
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(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]-2-oxobutanamide?
The IUPAC name of 4-[(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]-2-oxobutanamide (CID 159336275) is 4-[(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]-2-oxobutanamide.
What is the SMILES notation for 4-[(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]-2-oxobutanamide?
The canonical SMILES for 4-[(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]-2-oxobutanamide is CN(C)CCNC(=O)C(=O)CC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of 4-[(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]-2-oxobutanamide?
The InChIKey is OHLCLHDPIZEWBT-PXTBKIQTSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-33(2)15-14-31-26(35)23(34)13-10-19-9-11-20-24(17-6-4-3-5-7-17)32-22-12-8-18(27(28,29)30)16-21(22)25(20)36-19/h3-8,12,16,19-20,24-25,32H,9-11,13-15H2,1-2H3,(H,31,35)/t19-,20+,24+,25+/m1/s1.
What are the key properties of 4-[(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]-2-oxobutanamide?
4-[(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]-2-oxobutanamide has a molecular weight of 503.57 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(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]-2-oxobutanamide is sourced from PubChem (CID 159336275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).