[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

C30H31F6N5O4 — CID 89290541

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCC1=NCCN1CC[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(=O)N21
InChIInChI=1S/C30H31F6N5O4/c1-19-37-9-12-38(19)10-7-24-27(43)39(16-20-5-3-2-4-6-20)17-25-40(11-8-26(42)41(24)25)28(44)45-18-21-13-22(29(31,32)33)15-23(14-21)30(34,35)36/h2-6,13-15,24-25H,7-12,16-18H2,1H3/t24-,25+/m0/s1
InChIKeySEEKDLIKDFVVFY-LOSJGSFVSA-N
MW639.60 g/mol
LogP4.76
Rot. Bonds7

About [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 89290541) has the molecular formula C30H31F6N5O4 and a molecular weight of 639.60 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]-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)-8-benzyl-6-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
PubChem CID89290541
Molecular FormulaC30H31F6N5O4
Molecular Weight639.60 g/mol
Exact Mass639.23
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESCC1=NCCN1CC[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]2N(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(=O)N21
InChIInChI=1S/C30H31F6N5O4/c1-19-37-9-12-38(19)10-7-24-27(43)39(16-20-5-3-2-4-6-20)17-25-40(11-8-26(42)41(24)25)28(44)45-18-21-13-22(29(31,32)33)15-23(14-21)30(34,35)36/h2-6,13-15,24-25H,7-12,16-18H2,1H3/t24-,25+/m0/s1
InChIKeySEEKDLIKDFVVFY-LOSJGSFVSA-N
XLogP4.76
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.60
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]-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)-8-benzyl-6-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]-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)-8-benzyl-6-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 89290541) is [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]-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)-8-benzyl-6-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]-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)-8-benzyl-6-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is CC1=NCCN1CC[C@H]1C(=O)N(Cc2ccccc2)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)-8-benzyl-6-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The InChIKey is SEEKDLIKDFVVFY-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H31F6N5O4/c1-19-37-9-12-38(19)10-7-24-27(43)39(16-20-5-3-2-4-6-20)17-25-40(11-8-26(42)41(24)25)28(44)45-18-21-13-22(29(31,32)33)15-23(14-21)30(34,35)36/h2-6,13-15,24-25H,7-12,16-18H2,1H3/t24-,25+/m0/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 639.60 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 89290541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).