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

C32H35F3N6O2 — CID 22674807

IUPAC4-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
SMILESCOCCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CC2CCCN2C(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C32H35F3N6O2/c1-42-17-18-43-29-15-14-26(41-31(32(33,34)35)36-37-38-41)19-25(29)20-39-21-27-13-8-16-40(27)28(22-39)30(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-12,14-15,19,27-28,30H,8,13,16-18,20-22H2,1H3
InChIKeyVENUEWCDNBJHCE-UHFFFAOYSA-N
MW592.67 g/mol
LogP5.19
Rot. Bonds10

About 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

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 (PubChem CID 22674807) has the molecular formula C32H35F3N6O2 and a molecular weight of 592.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID22674807
Molecular FormulaC32H35F3N6O2
Molecular Weight592.67 g/mol
Exact Mass592.28
IUPAC Name4-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
SMILESCOCCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CC2CCCN2C(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C32H35F3N6O2/c1-42-17-18-43-29-15-14-26(41-31(32(33,34)35)36-37-38-41)19-25(29)20-39-21-27-13-8-16-40(27)28(22-39)30(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-12,14-15,19,27-28,30H,8,13,16-18,20-22H2,1H3
InChIKeyVENUEWCDNBJHCE-UHFFFAOYSA-N
XLogP5.19
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CC2CCCN2C(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is VENUEWCDNBJHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O2/c1-42-17-18-43-29-15-14-26(41-31(32(33,34)35)36-37-38-41)19-25(29)20-39-21-27-13-8-16-40(27)28(22-39)30(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-12,14-15,19,27-28,30H,8,13,16-18,20-22H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 592.67 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22674807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).