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

C24H28F3N3O2 — CID 11989579

IUPACN-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-3-carboxamide
SMILESCN(C)CCNC(=O)C1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1
InChIInChI=1S/C24H28F3N3O2/c1-30(2)11-10-28-23(31)16-12-19-21(15-6-4-3-5-7-15)29-20-9-8-17(24(25,26)27)13-18(20)22(19)32-14-16/h3-9,13,16,19,21-22,29H,10-12,14H2,1-2H3,(H,28,31)
InChIKeyTUIRRCVJTAMXNM-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.24
Rot. Bonds5

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

N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-3-carboxamide (PubChem CID 11989579) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-3-carboxamide
PubChem CID11989579
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC NameN-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-3-carboxamide
SMILESCN(C)CCNC(=O)C1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1
InChIInChI=1S/C24H28F3N3O2/c1-30(2)11-10-28-23(31)16-12-19-21(15-6-4-3-5-7-15)29-20-9-8-17(24(25,26)27)13-18(20)22(19)32-14-16/h3-9,13,16,19,21-22,29H,10-12,14H2,1-2H3,(H,28,31)
InChIKeyTUIRRCVJTAMXNM-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-3-carboxamide (CID 11989579) is N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-3-carboxamide is CN(C)CCNC(=O)C1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-3-carboxamide?
The InChIKey is TUIRRCVJTAMXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-30(2)11-10-28-23(31)16-12-19-21(15-6-4-3-5-7-15)29-20-9-8-17(24(25,26)27)13-18(20)22(19)32-14-16/h3-9,13,16,19,21-22,29H,10-12,14H2,1-2H3,(H,28,31).
What are the key properties of N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-3-carboxamide?
N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-3-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-3-carboxamide is sourced from PubChem (CID 11989579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).