(6S,9aS)-6-(2-aminoethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

C26H28F5N5O3 — CID 71121275

IUPAC(6S,9aS)-6-(2-aminoethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
SMILESNCC[C@H]1C(=O)N(Cc2ccc(F)cc2)C[C@@H]2N(C(=O)NCc3cc(CF)cc(C(F)(F)F)c3)CCC(=O)N21
InChIInChI=1S/C26H28F5N5O3/c27-12-17-9-18(11-19(10-17)26(29,30)31)13-33-25(39)35-8-6-23(37)36-21(5-7-32)24(38)34(15-22(35)36)14-16-1-3-20(28)4-2-16/h1-4,9-11,21-22H,5-8,12-15,32H2,(H,33,39)/t21-,22+/m0/s1
InChIKeyOCGOWKLDXSXFNR-FCHUYYIVSA-N
MW553.53 g/mol
LogP3.14
Rot. Bonds7

About (6S,9aS)-6-(2-aminoethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

(6S,9aS)-6-(2-aminoethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide (PubChem CID 71121275) has the molecular formula C26H28F5N5O3 and a molecular weight of 553.53 g/mol. Its IUPAC name is (6S,9aS)-6-(2-aminoethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-6-(2-aminoethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
PubChem CID71121275
Molecular FormulaC26H28F5N5O3
Molecular Weight553.53 g/mol
Exact Mass553.21
IUPAC Name(6S,9aS)-6-(2-aminoethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
SMILESNCC[C@H]1C(=O)N(Cc2ccc(F)cc2)C[C@@H]2N(C(=O)NCc3cc(CF)cc(C(F)(F)F)c3)CCC(=O)N21
InChIInChI=1S/C26H28F5N5O3/c27-12-17-9-18(11-19(10-17)26(29,30)31)13-33-25(39)35-8-6-23(37)36-21(5-7-32)24(38)34(15-22(35)36)14-16-1-3-20(28)4-2-16/h1-4,9-11,21-22H,5-8,12-15,32H2,(H,33,39)/t21-,22+/m0/s1
InChIKeyOCGOWKLDXSXFNR-FCHUYYIVSA-N
XLogP3.14
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.53
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S,9aS)-6-(2-aminoethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide with MolForge

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Related Compounds

(6S,9aS)-8-benzyl-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-6-methyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 71121278
(6S)-6-(3-aminopropyl)-8-benzyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;methane
CID 158453367
(6S,9aS)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-6-(3-aminopropyl)-8-benzyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;(6S)-8-benzyl-6-[3-(diaminomethylideneamino)propyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 90732142
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 10008248
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 89290504
(6S,9aS)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(3-chlorophenyl)methyl]-6-[4-(dimethylamino)butyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 89290471
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-bromoethyl)-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679185
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(3-aminopropyl)-8-[(4-chlorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 89290414
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59678965
[3-fluoro-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 10256986
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[3-(dimethylamino)propyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679149
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(3-aminopropyl)-8-[(3-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 89290502

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-6-(2-aminoethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The IUPAC name of (6S,9aS)-6-(2-aminoethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide (CID 71121275) is (6S,9aS)-6-(2-aminoethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-6-(2-aminoethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The canonical SMILES for (6S,9aS)-6-(2-aminoethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide is NCC[C@H]1C(=O)N(Cc2ccc(F)cc2)C[C@@H]2N(C(=O)NCc3cc(CF)cc(C(F)(F)F)c3)CCC(=O)N21.
What is the InChIKey of (6S,9aS)-6-(2-aminoethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The InChIKey is OCGOWKLDXSXFNR-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H28F5N5O3/c27-12-17-9-18(11-19(10-17)26(29,30)31)13-33-25(39)35-8-6-23(37)36-21(5-7-32)24(38)34(15-22(35)36)14-16-1-3-20(28)4-2-16/h1-4,9-11,21-22H,5-8,12-15,32H2,(H,33,39)/t21-,22+/m0/s1.
What are the key properties of (6S,9aS)-6-(2-aminoethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
(6S,9aS)-6-(2-aminoethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide has a molecular weight of 553.53 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-6-(2-aminoethyl)-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide is sourced from PubChem (CID 71121275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).