(4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C26H25F4N3O2 — CID 93119446

IUPAC(4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCc1ccco1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(F)cc3)C[C@H]12
InChIInChI=1S/C26H25F4N3O2/c27-20-6-3-17(4-7-20)15-32-9-10-33-23-8-5-19(26(28,29)30)12-18(23)13-22(24(33)16-32)25(34)31-14-21-2-1-11-35-21/h1-8,11-12,22,24H,9-10,13-16H2,(H,31,34)/t22-,24-/m1/s1
InChIKeyOLEFIVVIZBOOFM-ISKFKSNPSA-N
MW487.50 g/mol
LogP4.62
Rot. Bonds5

About (4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93119446) has the molecular formula C26H25F4N3O2 and a molecular weight of 487.50 g/mol. Its IUPAC name is (4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93119446
Molecular FormulaC26H25F4N3O2
Molecular Weight487.50 g/mol
Exact Mass487.19
IUPAC Name(4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCc1ccco1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(F)cc3)C[C@H]12
InChIInChI=1S/C26H25F4N3O2/c27-20-6-3-17(4-7-20)15-32-9-10-33-23-8-5-19(26(28,29)30)12-18(23)13-22(24(33)16-32)25(34)31-14-21-2-1-11-35-21/h1-8,11-12,22,24H,9-10,13-16H2,(H,31,34)/t22-,24-/m1/s1
InChIKeyOLEFIVVIZBOOFM-ISKFKSNPSA-N
XLogP4.62
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,5R)-N-[2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119458
(4aR,5S)-3-[(4-fluorophenyl)methyl]-N-propan-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728336
(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118912
(4aS,5R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623644
(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119417
(4aR,5S)-3-[(4-chlorophenyl)methyl]-N-prop-2-enyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730624
(4aR,5R)-N-[(4-fluorophenyl)methyl]-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728632
(4aS,5R)-3-benzyl-N-prop-2-enyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119732
3-benzyl-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803695
(4aS,5S)-3-benzyl-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624140
(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123508
N-[(3-fluorophenyl)methyl]-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801213

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93119446) is (4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NCc1ccco1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccc(F)cc3)C[C@H]12.
What is the InChIKey of (4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is OLEFIVVIZBOOFM-ISKFKSNPSA-N. The full InChI is InChI=1S/C26H25F4N3O2/c27-20-6-3-17(4-7-20)15-32-9-10-33-23-8-5-19(26(28,29)30)12-18(23)13-22(24(33)16-32)25(34)31-14-21-2-1-11-35-21/h1-8,11-12,22,24H,9-10,13-16H2,(H,31,34)/t22-,24-/m1/s1.
What are the key properties of (4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 487.50 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93119446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).