N-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide

C24H27F3N2O2 — CID 42801169

IUPACN-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
SMILESCOc1ccc(CCNC(=O)C2Cc3cc(C(F)(F)F)ccc3N3CCCCC23)cc1
InChIInChI=1S/C24H27F3N2O2/c1-31-19-8-5-16(6-9-19)11-12-28-23(30)20-15-17-14-18(24(25,26)27)7-10-21(17)29-13-3-2-4-22(20)29/h5-10,14,20,22H,2-4,11-13,15H2,1H3,(H,28,30)
InChIKeyRSBREJJTGHAOLC-UHFFFAOYSA-N
MW432.49 g/mol
LogP4.60
Rot. Bonds5

About N-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide

N-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (PubChem CID 42801169) has the molecular formula C24H27F3N2O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
PubChem CID42801169
Molecular FormulaC24H27F3N2O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
SMILESCOc1ccc(CCNC(=O)C2Cc3cc(C(F)(F)F)ccc3N3CCCCC23)cc1
InChIInChI=1S/C24H27F3N2O2/c1-31-19-8-5-16(6-9-19)11-12-28-23(30)20-15-17-14-18(24(25,26)27)7-10-21(17)29-13-3-2-4-22(20)29/h5-10,14,20,22H,2-4,11-13,15H2,1H3,(H,28,30)
InChIKeyRSBREJJTGHAOLC-UHFFFAOYSA-N
XLogP4.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,5S)-N-(3-methoxypropyl)-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93123463
3-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801229
(4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 99732433
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydro-[1,4]thiazino[4,3-a]quinoline-5-carboxamide
CID 42803719
(4aR,5R)-3-(4-methoxyphenyl)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624029
(4aS,5R)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119312
3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803692
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803683
(4aS,5S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31886625
(4aS,5R)-3-(2-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98383407
(4aR,5S)-3-(2-phenylethyl)-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123659
(4aR,5R)-3-cyclopentyl-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728873

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide (CID 42801169) is N-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide is COc1ccc(CCNC(=O)C2Cc3cc(C(F)(F)F)ccc3N3CCCCC23)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?
The InChIKey is RSBREJJTGHAOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O2/c1-31-19-8-5-16(6-9-19)11-12-28-23(30)20-15-17-14-18(24(25,26)27)7-10-21(17)29-13-3-2-4-22(20)29/h5-10,14,20,22H,2-4,11-13,15H2,1H3,(H,28,30).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide?
N-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide has a molecular weight of 432.49 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide is sourced from PubChem (CID 42801169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).