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

C24H28F3N3O2 — CID 58956774

IUPAC(4aS,5R,10bS)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide
SMILESCN(C)CCNC(=O)C1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C24H28F3N3O2/c1-30(2)13-12-28-23(31)20-11-9-17-21(15-6-4-3-5-7-15)29-19-10-8-16(24(25,26)27)14-18(19)22(17)32-20/h3-8,10,14,17,20-22,29H,9,11-13H2,1-2H3,(H,28,31)/t17-,20?,21-,22-/m0/s1
InChIKeyBOHSNZDCYLECNX-JISQLEEYSA-N
MW447.50 g/mol
LogP4.39
Rot. Bonds5

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

(4aS,5R,10bS)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide (PubChem CID 58956774) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is (4aS,5R,10bS)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide.

Molecular Properties

Compound Name(4aS,5R,10bS)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide
PubChem CID58956774
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name(4aS,5R,10bS)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide
SMILESCN(C)CCNC(=O)C1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C24H28F3N3O2/c1-30(2)13-12-28-23(31)20-11-9-17-21(15-6-4-3-5-7-15)29-19-10-8-16(24(25,26)27)14-18(19)22(17)32-20/h3-8,10,14,17,20-22,29H,9,11-13H2,1-2H3,(H,28,31)/t17-,20?,21-,22-/m0/s1
InChIKeyBOHSNZDCYLECNX-JISQLEEYSA-N
XLogP4.39
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,5R,10bS)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide?
The IUPAC name of (4aS,5R,10bS)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide (CID 58956774) is (4aS,5R,10bS)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide.
What is the SMILES notation for (4aS,5R,10bS)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide?
The canonical SMILES for (4aS,5R,10bS)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide is CN(C)CCNC(=O)C1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of (4aS,5R,10bS)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide?
The InChIKey is BOHSNZDCYLECNX-JISQLEEYSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-30(2)13-12-28-23(31)20-11-9-17-21(15-6-4-3-5-7-15)29-19-10-8-16(24(25,26)27)14-18(19)22(17)32-20/h3-8,10,14,17,20-22,29H,9,11-13H2,1-2H3,(H,28,31)/t17-,20?,21-,22-/m0/s1.
What are the key properties of (4aS,5R,10bS)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide?
(4aS,5R,10bS)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carboxamide is sourced from PubChem (CID 58956774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).