5-benzhydryl-1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,3-dimethylpiperazine;dihydrochloride

C29H33Cl2F3N6O — CID 22674631

IUPAC5-benzhydryl-1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,3-dimethylpiperazine;dihydrochloride
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CC(C(c2ccccc2)c2ccccc2)NC(C)(C)C1.Cl.Cl
InChIInChI=1S/C29H31F3N6O.2ClH/c1-28(2)19-37(18-24(33-28)26(20-10-6-4-7-11-20)21-12-8-5-9-13-21)17-22-16-23(14-15-25(22)39-3)38-27(29(30,31)32)34-35-36-38;;/h4-16,24,26,33H,17-19H2,1-3H3;2*1H
InChIKeyUZRJECFDYVYWPJ-UHFFFAOYSA-N
MW609.52 g/mol
LogP5.92
Rot. Bonds7

About 5-benzhydryl-1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,3-dimethylpiperazine;dihydrochloride

5-benzhydryl-1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,3-dimethylpiperazine;dihydrochloride (PubChem CID 22674631) has the molecular formula C29H33Cl2F3N6O and a molecular weight of 609.52 g/mol. Its IUPAC name is 5-benzhydryl-1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,3-dimethylpiperazine;dihydrochloride.

Molecular Properties

Compound Name5-benzhydryl-1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,3-dimethylpiperazine;dihydrochloride
PubChem CID22674631
Molecular FormulaC29H33Cl2F3N6O
Molecular Weight609.52 g/mol
Exact Mass608.20
IUPAC Name5-benzhydryl-1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,3-dimethylpiperazine;dihydrochloride
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CC(C(c2ccccc2)c2ccccc2)NC(C)(C)C1.Cl.Cl
InChIInChI=1S/C29H31F3N6O.2ClH/c1-28(2)19-37(18-24(33-28)26(20-10-6-4-7-11-20)21-12-8-5-9-13-21)17-22-16-23(14-15-25(22)39-3)38-27(29(30,31)32)34-35-36-38;;/h4-16,24,26,33H,17-19H2,1-3H3;2*1H
InChIKeyUZRJECFDYVYWPJ-UHFFFAOYSA-N
XLogP5.92
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.52
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzhydryl-1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,3-dimethylpiperazine;dihydrochloride?
The IUPAC name of 5-benzhydryl-1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,3-dimethylpiperazine;dihydrochloride (CID 22674631) is 5-benzhydryl-1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,3-dimethylpiperazine;dihydrochloride.
What is the SMILES notation for 5-benzhydryl-1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,3-dimethylpiperazine;dihydrochloride?
The canonical SMILES for 5-benzhydryl-1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,3-dimethylpiperazine;dihydrochloride is COc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CC(C(c2ccccc2)c2ccccc2)NC(C)(C)C1.Cl.Cl.
What is the InChIKey of 5-benzhydryl-1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,3-dimethylpiperazine;dihydrochloride?
The InChIKey is UZRJECFDYVYWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O.2ClH/c1-28(2)19-37(18-24(33-28)26(20-10-6-4-7-11-20)21-12-8-5-9-13-21)17-22-16-23(14-15-25(22)39-3)38-27(29(30,31)32)34-35-36-38;;/h4-16,24,26,33H,17-19H2,1-3H3;2*1H.
What are the key properties of 5-benzhydryl-1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,3-dimethylpiperazine;dihydrochloride?
5-benzhydryl-1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,3-dimethylpiperazine;dihydrochloride has a molecular weight of 609.52 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzhydryl-1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,3-dimethylpiperazine;dihydrochloride is sourced from PubChem (CID 22674631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).