[(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]-(1,3-dioxan-5-yl)methanone

C35H42F3N5O6 — CID 91316148

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]-(1,3-dioxan-5-yl)methanone
SMILESCCOc1nc(OC)c(CN2C[C@@H]3CN(C(=O)C4COCOC4)CCN3[C@H](C(c3ccccc3)c3ccccc3)C2)c(OCC(F)(F)F)n1
InChIInChI=1S/C35H42F3N5O6/c1-3-48-34-39-31(45-2)28(32(40-34)49-22-35(36,37)38)18-41-16-27-17-42(33(44)26-20-46-23-47-21-26)14-15-43(27)29(19-41)30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-13,26-27,29-30H,3,14-23H2,1-2H3/t27-,29+/m1/s1
InChIKeyFXIDZULRWGHOON-PXJZQJOASA-N
MW685.74 g/mol
LogP3.97
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]-(1,3-dioxan-5-yl)methanone

[(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]-(1,3-dioxan-5-yl)methanone (PubChem CID 91316148) has the molecular formula C35H42F3N5O6 and a molecular weight of 685.74 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]-(1,3-dioxan-5-yl)methanone.

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]-(1,3-dioxan-5-yl)methanone
PubChem CID91316148
Molecular FormulaC35H42F3N5O6
Molecular Weight685.74 g/mol
Exact Mass685.31
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]-(1,3-dioxan-5-yl)methanone
SMILESCCOc1nc(OC)c(CN2C[C@@H]3CN(C(=O)C4COCOC4)CCN3[C@H](C(c3ccccc3)c3ccccc3)C2)c(OCC(F)(F)F)n1
InChIInChI=1S/C35H42F3N5O6/c1-3-48-34-39-31(45-2)28(32(40-34)49-22-35(36,37)38)18-41-16-27-17-42(33(44)26-20-46-23-47-21-26)14-15-43(27)29(19-41)30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-13,26-27,29-30H,3,14-23H2,1-2H3/t27-,29+/m1/s1
InChIKeyFXIDZULRWGHOON-PXJZQJOASA-N
XLogP3.97
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.74
LogP ≤ 53.97
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]-(1,3-dioxan-5-yl)methanone with MolForge

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Related Compounds

1-[(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]-2,2,2-trifluoroethanone
CID 86600063
[(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
[(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]-(1H-pyrazol-4-yl)methanone
CID 90896511
[4-benzhydryl-2-[[2-(2-fluoroethoxy)-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]-(oxolan-2-yl)methanone
CID 87987939
1-[4-benzhydryl-2-[[2-(2-fluoroethoxy)-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]-3-methoxypropan-1-one
CID 87987353
[(9aR)-4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2-ethoxy-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrazin-2-ylmethanone
CID 87987807
[(4R,9aS)-4-benzhydryl-2-[[2-cyclopropyl-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]-(6-methoxypyrazin-2-yl)methanone
CID 91416281
1-[4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one;dihydrochloride
CID 87987716
1-[4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone
CID 87987359
[(4R,9aR)-4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrazin-2-ylmethanone
CID 90757697
[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone
CID 70019413
N-[1-[(4R,9aR)-4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxy-1-oxobutan-2-yl]acetamide
CID 91583736

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]-(1,3-dioxan-5-yl)methanone?
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]-(1,3-dioxan-5-yl)methanone (CID 91316148) 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]-(1,3-dioxan-5-yl)methanone.
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]-(1,3-dioxan-5-yl)methanone?
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]-(1,3-dioxan-5-yl)methanone is CCOc1nc(OC)c(CN2C[C@@H]3CN(C(=O)C4COCOC4)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]-(1,3-dioxan-5-yl)methanone?
The InChIKey is FXIDZULRWGHOON-PXJZQJOASA-N. The full InChI is InChI=1S/C35H42F3N5O6/c1-3-48-34-39-31(45-2)28(32(40-34)49-22-35(36,37)38)18-41-16-27-17-42(33(44)26-20-46-23-47-21-26)14-15-43(27)29(19-41)30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-13,26-27,29-30H,3,14-23H2,1-2H3/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]-(1,3-dioxan-5-yl)methanone?
[(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]-(1,3-dioxan-5-yl)methanone has a molecular weight of 685.74 g/mol, XLogP of 3.97, 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]-(1,3-dioxan-5-yl)methanone is sourced from PubChem (CID 91316148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).