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

C24H28F3N3O2 — CID 11989910

IUPAC3-(dimethylamino)-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propanamide
SMILESCN(C)CCC(=O)NC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1
InChIInChI=1S/C24H28F3N3O2/c1-30(2)11-10-21(31)28-17-13-19-22(15-6-4-3-5-7-15)29-20-9-8-16(24(25,26)27)12-18(20)23(19)32-14-17/h3-9,12,17,19,22-23,29H,10-11,13-14H2,1-2H3,(H,28,31)
InChIKeyOMQSRPFOOSSBCJ-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.39
Rot. Bonds5

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

3-(dimethylamino)-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propanamide (PubChem CID 11989910) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propanamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propanamide
PubChem CID11989910
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name3-(dimethylamino)-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propanamide
SMILESCN(C)CCC(=O)NC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1
InChIInChI=1S/C24H28F3N3O2/c1-30(2)11-10-21(31)28-17-13-19-22(15-6-4-3-5-7-15)29-20-9-8-16(24(25,26)27)12-18(20)23(19)32-14-17/h3-9,12,17,19,22-23,29H,10-11,13-14H2,1-2H3,(H,28,31)
InChIKeyOMQSRPFOOSSBCJ-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propanamide?
The IUPAC name of 3-(dimethylamino)-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propanamide (CID 11989910) is 3-(dimethylamino)-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propanamide.
What is the SMILES notation for 3-(dimethylamino)-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propanamide?
The canonical SMILES for 3-(dimethylamino)-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propanamide is CN(C)CCC(=O)NC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1.
What is the InChIKey of 3-(dimethylamino)-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propanamide?
The InChIKey is OMQSRPFOOSSBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-30(2)11-10-21(31)28-17-13-19-22(15-6-4-3-5-7-15)29-20-9-8-16(24(25,26)27)12-18(20)23(19)32-14-17/h3-9,12,17,19,22-23,29H,10-11,13-14H2,1-2H3,(H,28,31).
What are the key properties of 3-(dimethylamino)-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propanamide?
3-(dimethylamino)-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propanamide 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 3-(dimethylamino)-N-[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]propanamide is sourced from PubChem (CID 11989910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).