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

C34H41F4N5O5 — CID 87987353

IUPAC1-[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
SMILESCOCCC(=O)N1CCN2C(CN(Cc3c(OC)nc(OCCF)nc3OCC(F)(F)F)CC2C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C34H41F4N5O5/c1-45-17-13-29(44)42-15-16-43-26(20-42)19-41(22-28(43)30(24-9-5-3-6-10-24)25-11-7-4-8-12-25)21-27-31(46-2)39-33(47-18-14-35)40-32(27)48-23-34(36,37)38/h3-12,26,28,30H,13-23H2,1-2H3
InChIKeyVMCCLRHKQAGURN-UHFFFAOYSA-N
MW675.72 g/mol
LogP4.34
Rot. Bonds14

About 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

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 (PubChem CID 87987353) has the molecular formula C34H41F4N5O5 and a molecular weight of 675.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID87987353
Molecular FormulaC34H41F4N5O5
Molecular Weight675.72 g/mol
Exact Mass675.30
IUPAC Name1-[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
SMILESCOCCC(=O)N1CCN2C(CN(Cc3c(OC)nc(OCCF)nc3OCC(F)(F)F)CC2C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C34H41F4N5O5/c1-45-17-13-29(44)42-15-16-43-26(20-42)19-41(22-28(43)30(24-9-5-3-6-10-24)25-11-7-4-8-12-25)21-27-31(46-2)39-33(47-18-14-35)40-32(27)48-23-34(36,37)38/h3-12,26,28,30H,13-23H2,1-2H3
InChIKeyVMCCLRHKQAGURN-UHFFFAOYSA-N
XLogP4.34
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.72
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

1-[(4R,9aR)-4-benzhydryl-2-[[4-(2-fluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxypropan-1-one
CID 91220509
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
[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-[(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]-(1,3-dioxan-5-yl)methanone
CID 91316148
[(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-[[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
[(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
1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-methoxypropan-1-one;dihydrochloride
CID 86600045
[(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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCC(=O)N1CCN2C(CN(Cc3c(OC)nc(OCCF)nc3OCC(F)(F)F)CC2C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is VMCCLRHKQAGURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F4N5O5/c1-45-17-13-29(44)42-15-16-43-26(20-42)19-41(22-28(43)30(24-9-5-3-6-10-24)25-11-7-4-8-12-25)21-27-31(46-2)39-33(47-18-14-35)40-32(27)48-23-34(36,37)38/h3-12,26,28,30H,13-23H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 675.72 g/mol, XLogP of 4.34, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87987353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).