[(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

C36H40F3N7O2 — CID 70019413

IUPAC[(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
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CC(C(c2ccccc2)c2ccccc2)N2CCN(C(=O)C3CCCC3)C[C@H]2C1
InChIInChI=1S/C36H40F3N7O2/c1-48-32-17-16-29(46-35(36(37,38)39)40-41-42-46)20-28(32)21-43-22-30-23-44(34(47)27-14-8-9-15-27)18-19-45(30)31(24-43)33(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-7,10-13,16-17,20,27,30-31,33H,8-9,14-15,18-19,21-24H2,1H3/t30-,31?/m1/s1
InChIKeyFFRAQODJKZKMMY-PBBFAOSKSA-N
MW659.76 g/mol
LogP5.41
Rot. Bonds8

About [(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

[(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 (PubChem CID 70019413) has the molecular formula C36H40F3N7O2 and a molecular weight of 659.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70019413
Molecular FormulaC36H40F3N7O2
Molecular Weight659.76 g/mol
Exact Mass659.32
IUPAC Name[(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
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CC(C(c2ccccc2)c2ccccc2)N2CCN(C(=O)C3CCCC3)C[C@H]2C1
InChIInChI=1S/C36H40F3N7O2/c1-48-32-17-16-29(46-35(36(37,38)39)40-41-42-46)20-28(32)21-43-22-30-23-44(34(47)27-14-8-9-15-27)18-19-45(30)31(24-43)33(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-7,10-13,16-17,20,27,30-31,33H,8-9,14-15,18-19,21-24H2,1H3/t30-,31?/m1/s1
InChIKeyFFRAQODJKZKMMY-PBBFAOSKSA-N
XLogP5.41
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.76
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

1-[(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]-3-methylbutan-1-one;dihydrochloride
CID 70020141
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
4-benzhydryl-2-[[2-(2-methoxyethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 22674807
(4R,8R,8aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine
CID 18346137
2-benzhydryl-4-[[2-ethoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methylpiperazine;dihydrochloride
CID 22674687
5-benzhydryl-1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,3-dimethylpiperazine;dihydrochloride
CID 22674631
7-benzhydryl-9-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-6,9-diazaspiro[4.5]decane
CID 22674779
1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3-phenylpiperidin-4-amine;hydrochloride
CID 69060465
[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 23080102
1-[4-[(3R,4S)-4-[1-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]ethylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 69350768
(4R,8aS)-4-benzhydryl-2-[[2,6-dimethoxy-3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-one;dihydrochloride
CID 139993254
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CC(C(c2ccccc2)c2ccccc2)N2CCN(C(=O)C3CCCC3)C[C@H]2C1.
What is the InChIKey of [(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?
The InChIKey is FFRAQODJKZKMMY-PBBFAOSKSA-N. The full InChI is InChI=1S/C36H40F3N7O2/c1-48-32-17-16-29(46-35(36(37,38)39)40-41-42-46)20-28(32)21-43-22-30-23-44(34(47)27-14-8-9-15-27)18-19-45(30)31(24-43)33(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-7,10-13,16-17,20,27,30-31,33H,8-9,14-15,18-19,21-24H2,1H3/t30-,31?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 659.76 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70019413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).