2-[(4R,9aS)-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]-N,N-dimethylacetamide;trihydrochloride

C34H42Cl3F3N8O2 — CID 173229451

IUPAC2-[(4R,9aS)-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]-N,N-dimethylacetamide;trihydrochloride
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN1C[C@H]2CN(CC(=O)N(C)C)CCN2[C@H](C(c2ccccc2)c2ccccc2)C1.Cl.Cl.Cl
InChIInChI=1S/C34H39F3N8O2.3ClH/c1-41(2)31(46)23-42-16-17-44-28(20-42)21-43(22-29(44)32(24-10-6-4-7-11-24)25-12-8-5-9-13-25)19-26-18-27(14-15-30(26)47-3)45-33(34(35,36)37)38-39-40-45;;;/h4-15,18,28-29,32H,16-17,19-23H2,1-3H3;3*1H/t28-,29+;;;/m1.../s1
InChIKeyAHNJTQKEBJBJNT-VXDVKOCASA-N
MW758.12 g/mol
LogP5.05
Rot. Bonds9

About 2-[(4R,9aS)-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]-N,N-dimethylacetamide;trihydrochloride

2-[(4R,9aS)-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]-N,N-dimethylacetamide;trihydrochloride (PubChem CID 173229451) has the molecular formula C34H42Cl3F3N8O2 and a molecular weight of 758.12 g/mol. Its IUPAC name is 2-[(4R,9aS)-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]-N,N-dimethylacetamide;trihydrochloride.

Molecular Properties

Compound Name2-[(4R,9aS)-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]-N,N-dimethylacetamide;trihydrochloride
PubChem CID173229451
Molecular FormulaC34H42Cl3F3N8O2
Molecular Weight758.12 g/mol
Exact Mass756.24
IUPAC Name2-[(4R,9aS)-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]-N,N-dimethylacetamide;trihydrochloride
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN1C[C@H]2CN(CC(=O)N(C)C)CCN2[C@H](C(c2ccccc2)c2ccccc2)C1.Cl.Cl.Cl
InChIInChI=1S/C34H39F3N8O2.3ClH/c1-41(2)31(46)23-42-16-17-44-28(20-42)21-43(22-29(44)32(24-10-6-4-7-11-24)25-12-8-5-9-13-25)19-26-18-27(14-15-30(26)47-3)45-33(34(35,36)37)38-39-40-45;;;/h4-15,18,28-29,32H,16-17,19-23H2,1-3H3;3*1H/t28-,29+;;;/m1.../s1
InChIKeyAHNJTQKEBJBJNT-VXDVKOCASA-N
XLogP5.05
TPSA82.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.12
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(4R,9aS)-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]-N,N-dimethylacetamide;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,9aS)-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]-N,N-dimethylacetamide;trihydrochloride?
The IUPAC name of 2-[(4R,9aS)-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]-N,N-dimethylacetamide;trihydrochloride (CID 173229451) is 2-[(4R,9aS)-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]-N,N-dimethylacetamide;trihydrochloride.
What is the SMILES notation for 2-[(4R,9aS)-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]-N,N-dimethylacetamide;trihydrochloride?
The canonical SMILES for 2-[(4R,9aS)-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]-N,N-dimethylacetamide;trihydrochloride is COc1ccc(-n2nnnc2C(F)(F)F)cc1CN1C[C@H]2CN(CC(=O)N(C)C)CCN2[C@H](C(c2ccccc2)c2ccccc2)C1.Cl.Cl.Cl.
What is the InChIKey of 2-[(4R,9aS)-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]-N,N-dimethylacetamide;trihydrochloride?
The InChIKey is AHNJTQKEBJBJNT-VXDVKOCASA-N. The full InChI is InChI=1S/C34H39F3N8O2.3ClH/c1-41(2)31(46)23-42-16-17-44-28(20-42)21-43(22-29(44)32(24-10-6-4-7-11-24)25-12-8-5-9-13-25)19-26-18-27(14-15-30(26)47-3)45-33(34(35,36)37)38-39-40-45;;;/h4-15,18,28-29,32H,16-17,19-23H2,1-3H3;3*1H/t28-,29+;;;/m1.../s1.
What are the key properties of 2-[(4R,9aS)-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]-N,N-dimethylacetamide;trihydrochloride?
2-[(4R,9aS)-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]-N,N-dimethylacetamide;trihydrochloride has a molecular weight of 758.12 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,9aS)-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]-N,N-dimethylacetamide;trihydrochloride is sourced from PubChem (CID 173229451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).