[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

C27H27F7N4O4 — CID 89290502

IUPAC[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
SMILESNCCC[C@H]1C(=O)N(Cc2cccc(F)c2)C[C@@H]2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(=O)N21
InChIInChI=1S/C27H27F7N4O4/c28-20-4-1-3-16(11-20)13-36-14-22-37(8-6-23(39)38(22)21(24(36)40)5-2-7-35)25(41)42-15-17-9-18(26(29,30)31)12-19(10-17)27(32,33)34/h1,3-4,9-12,21-22H,2,5-8,13-15,35H2/t21-,22+/m0/s1
InChIKeyLXNRQLRSKDBFHN-FCHUYYIVSA-N
MW604.52 g/mol
LogP4.51
Rot. Bonds7

About [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

[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 (PubChem CID 89290502) has the molecular formula C27H27F7N4O4 and a molecular weight of 604.52 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID89290502
Molecular FormulaC27H27F7N4O4
Molecular Weight604.52 g/mol
Exact Mass604.19
IUPAC Name[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
SMILESNCCC[C@H]1C(=O)N(Cc2cccc(F)c2)C[C@@H]2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(=O)N21
InChIInChI=1S/C27H27F7N4O4/c28-20-4-1-3-16(11-20)13-36-14-22-37(8-6-23(39)38(22)21(24(36)40)5-2-7-35)25(41)42-15-17-9-18(26(29,30)31)12-19(10-17)27(32,33)34/h1,3-4,9-12,21-22H,2,5-8,13-15,35H2/t21-,22+/m0/s1
InChIKeyLXNRQLRSKDBFHN-FCHUYYIVSA-N
XLogP4.51
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is NCCC[C@H]1C(=O)N(Cc2cccc(F)c2)C[C@@H]2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(=O)N21.
What is the InChIKey of [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?
The InChIKey is LXNRQLRSKDBFHN-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H27F7N4O4/c28-20-4-1-3-16(11-20)13-36-14-22-37(8-6-23(39)38(22)21(24(36)40)5-2-7-35)25(41)42-15-17-9-18(26(29,30)31)12-19(10-17)27(32,33)34/h1,3-4,9-12,21-22H,2,5-8,13-15,35H2/t21-,22+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 604.52 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 89290502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).