[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

C28H29F7N4O4 — CID 89290504

IUPAC[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
SMILESCN(C)CC[C@H]1C(=O)N(Cc2ccc(F)cc2)C[C@@H]2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(=O)N21
InChIInChI=1S/C28H29F7N4O4/c1-36(2)9-7-22-25(41)37(14-17-3-5-21(29)6-4-17)15-23-38(10-8-24(40)39(22)23)26(42)43-16-18-11-19(27(30,31)32)13-20(12-18)28(33,34)35/h3-6,11-13,22-23H,7-10,14-16H2,1-2H3/t22-,23+/m0/s1
InChIKeyPHKNDAILFMJTNY-XZOQPEGZSA-N
MW618.55 g/mol
LogP4.72
Rot. Bonds7

About [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

[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 (PubChem CID 89290504) has the molecular formula C28H29F7N4O4 and a molecular weight of 618.55 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID89290504
Molecular FormulaC28H29F7N4O4
Molecular Weight618.55 g/mol
Exact Mass618.21
IUPAC Name[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
SMILESCN(C)CC[C@H]1C(=O)N(Cc2ccc(F)cc2)C[C@@H]2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(=O)N21
InChIInChI=1S/C28H29F7N4O4/c1-36(2)9-7-22-25(41)37(14-17-3-5-21(29)6-4-17)15-23-38(10-8-24(40)39(22)23)26(42)43-16-18-11-19(27(30,31)32)13-20(12-18)28(33,34)35/h3-6,11-13,22-23H,7-10,14-16H2,1-2H3/t22-,23+/m0/s1
InChIKeyPHKNDAILFMJTNY-XZOQPEGZSA-N
XLogP4.72
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.55
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN(C)CC[C@H]1C(=O)N(Cc2ccc(F)cc2)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-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The InChIKey is PHKNDAILFMJTNY-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H29F7N4O4/c1-36(2)9-7-22-25(41)37(14-17-3-5-21(29)6-4-17)15-23-38(10-8-24(40)39(22)23)26(42)43-16-18-11-19(27(30,31)32)13-20(12-18)28(33,34)35/h3-6,11-13,22-23H,7-10,14-16H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 618.55 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 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-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 89290504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).