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

C32H35F6N5O4 — CID 86600063

IUPAC1-[(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
SMILESCCOc1nc(OC)c(CN2C[C@@H]3CN(C(=O)C(F)(F)F)CCN3[C@H](C(c3ccccc3)c3ccccc3)C2)c(OCC(F)(F)F)n1
InChIInChI=1S/C32H35F6N5O4/c1-3-46-30-39-27(45-2)24(28(40-30)47-20-31(33,34)35)18-41-16-23-17-42(29(44)32(36,37)38)14-15-43(23)25(19-41)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,23,25-26H,3,14-20H2,1-2H3/t23-,25+/m1/s1
InChIKeyTZCUOVBWRKTLMX-NOZRDPDXSA-N
MW667.65 g/mol
LogP4.92
Rot. Bonds10

About 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

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 (PubChem CID 86600063) has the molecular formula C32H35F6N5O4 and a molecular weight of 667.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID86600063
Molecular FormulaC32H35F6N5O4
Molecular Weight667.65 g/mol
Exact Mass667.26
IUPAC Name1-[(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
SMILESCCOc1nc(OC)c(CN2C[C@@H]3CN(C(=O)C(F)(F)F)CCN3[C@H](C(c3ccccc3)c3ccccc3)C2)c(OCC(F)(F)F)n1
InChIInChI=1S/C32H35F6N5O4/c1-3-46-30-39-27(45-2)24(28(40-30)47-20-31(33,34)35)18-41-16-23-17-42(29(44)32(36,37)38)14-15-43(23)25(19-41)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,23,25-26H,3,14-20H2,1-2H3/t23-,25+/m1/s1
InChIKeyTZCUOVBWRKTLMX-NOZRDPDXSA-N
XLogP4.92
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.65
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1nc(OC)c(CN2C[C@@H]3CN(C(=O)C(F)(F)F)CCN3[C@H](C(c3ccccc3)c3ccccc3)C2)c(OCC(F)(F)F)n1.
What is the InChIKey of 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?
The InChIKey is TZCUOVBWRKTLMX-NOZRDPDXSA-N. The full InChI is InChI=1S/C32H35F6N5O4/c1-3-46-30-39-27(45-2)24(28(40-30)47-20-31(33,34)35)18-41-16-23-17-42(29(44)32(36,37)38)14-15-43(23)25(19-41)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,23,25-26H,3,14-20H2,1-2H3/t23-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 667.65 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86600063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).