[3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone

C23H24F3N3O3 — CID 42803753

IUPAC[3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccco1)N1CCN2c3ccc(C(F)(F)F)cc3CC(C(=O)N3CCCC3)C2C1
InChIInChI=1S/C23H24F3N3O3/c24-23(25,26)16-5-6-18-15(12-16)13-17(21(30)27-7-1-2-8-27)19-14-28(9-10-29(18)19)22(31)20-4-3-11-32-20/h3-6,11-12,17,19H,1-2,7-10,13-14H2
InChIKeyPGUQHGIUTCVSAU-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.42
Rot. Bonds2

About [3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone

[3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42803753) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is [3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID42803753
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name[3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccco1)N1CCN2c3ccc(C(F)(F)F)cc3CC(C(=O)N3CCCC3)C2C1
InChIInChI=1S/C23H24F3N3O3/c24-23(25,26)16-5-6-18-15(12-16)13-17(21(30)27-7-1-2-8-27)19-14-28(9-10-29(18)19)22(31)20-4-3-11-32-20/h3-6,11-12,17,19H,1-2,7-10,13-14H2
InChIKeyPGUQHGIUTCVSAU-UHFFFAOYSA-N
XLogP3.42
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,5S)-3-(furan-2-carbonyl)-N-[(1R)-1-phenylethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119407
(4aR,5R)-N-[(2-fluorophenyl)methyl]-3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730230
(4aS,5S)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624168
(4aR,5R)-3-(furan-2-carbonyl)-N-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123596
3-(furan-2-carbonyl)-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801098
2-[(4aS,5R)-5-(pyrrolidine-1-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]-1-morpholin-4-ylethanone
CID 93123712
[(4aS,5S)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 98623818
1-[4-[(4aR,5S)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazin-1-yl]ethanone
CID 99730414
[(4aS,5R)-3-(3-chlorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 100897951
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 46109796
[(4aS,5R)-3-pyridin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 93123539
azepan-1-yl(furan-2-yl)methanone
CID 5200992

Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone (CID 42803753) is [3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone is O=C(c1ccco1)N1CCN2c3ccc(C(F)(F)F)cc3CC(C(=O)N3CCCC3)C2C1.
What is the InChIKey of [3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is PGUQHGIUTCVSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c24-23(25,26)16-5-6-18-15(12-16)13-17(21(30)27-7-1-2-8-27)19-14-28(9-10-29(18)19)22(31)20-4-3-11-32-20/h3-6,11-12,17,19H,1-2,7-10,13-14H2.
What are the key properties of [3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone?
[3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 447.46 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42803753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).