[(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrimidin-5-ylmethanone

C35H38F3N7O4 — CID 91123799

IUPAC[(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrimidin-5-ylmethanone
SMILESCCOc1nc(OC)c(CN2C[C@@H]3CN(C(=O)c4cncnc4)CCN3[C@H](C(c3ccccc3)c3ccccc3)C2)c(OCC(F)(F)F)n1
InChIInChI=1S/C35H38F3N7O4/c1-3-48-34-41-31(47-2)28(32(42-34)49-22-35(36,37)38)20-43-18-27-19-44(33(46)26-16-39-23-40-17-26)14-15-45(27)29(21-43)30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-13,16-17,23,27,29-30H,3,14-15,18-22H2,1-2H3/t27-,29+/m1/s1
InChIKeyOEYXVQGAQMWUNN-PXJZQJOASA-N
MW677.73 g/mol
LogP4.46
Rot. Bonds11

About [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrimidin-5-ylmethanone

[(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrimidin-5-ylmethanone (PubChem CID 91123799) has the molecular formula C35H38F3N7O4 and a molecular weight of 677.73 g/mol. Its IUPAC name is [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name[(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrimidin-5-ylmethanone
PubChem CID91123799
Molecular FormulaC35H38F3N7O4
Molecular Weight677.73 g/mol
Exact Mass677.29
IUPAC Name[(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrimidin-5-ylmethanone
SMILESCCOc1nc(OC)c(CN2C[C@@H]3CN(C(=O)c4cncnc4)CCN3[C@H](C(c3ccccc3)c3ccccc3)C2)c(OCC(F)(F)F)n1
InChIInChI=1S/C35H38F3N7O4/c1-3-48-34-41-31(47-2)28(32(42-34)49-22-35(36,37)38)20-43-18-27-19-44(33(46)26-16-39-23-40-17-26)14-15-45(27)29(21-43)30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-13,16-17,23,27,29-30H,3,14-15,18-22H2,1-2H3/t27-,29+/m1/s1
InChIKeyOEYXVQGAQMWUNN-PXJZQJOASA-N
XLogP4.46
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.73
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrimidin-5-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrimidin-5-ylmethanone?
The IUPAC name of [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrimidin-5-ylmethanone (CID 91123799) is [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrimidin-5-ylmethanone.
What is the SMILES notation for [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrimidin-5-ylmethanone?
The canonical SMILES for [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrimidin-5-ylmethanone is CCOc1nc(OC)c(CN2C[C@@H]3CN(C(=O)c4cncnc4)CCN3[C@H](C(c3ccccc3)c3ccccc3)C2)c(OCC(F)(F)F)n1.
What is the InChIKey of [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrimidin-5-ylmethanone?
The InChIKey is OEYXVQGAQMWUNN-PXJZQJOASA-N. The full InChI is InChI=1S/C35H38F3N7O4/c1-3-48-34-41-31(47-2)28(32(42-34)49-22-35(36,37)38)20-43-18-27-19-44(33(46)26-16-39-23-40-17-26)14-15-45(27)29(21-43)30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-13,16-17,23,27,29-30H,3,14-15,18-22H2,1-2H3/t27-,29+/m1/s1.
What are the key properties of [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrimidin-5-ylmethanone?
[(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrimidin-5-ylmethanone has a molecular weight of 677.73 g/mol, XLogP of 4.46, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 91123799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).