3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzonitrile

C27H27N7 — CID 1437603

IUPAC3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C27H27N7/c28-21-23-10-7-11-24(20-23)26(33-18-16-32(17-19-33)25-12-5-2-6-13-25)27-29-30-31-34(27)15-14-22-8-3-1-4-9-22/h1-13,20,26H,14-19H2/t26-/m1/s1
InChIKeyQTIVNSUYQITNKT-AREMUKBSSA-N
MW449.56 g/mol
LogP3.70
Rot. Bonds7

About 3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzonitrile

3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 1437603) has the molecular formula C27H27N7 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzonitrile
PubChem CID1437603
Molecular FormulaC27H27N7
Molecular Weight449.56 g/mol
Exact Mass449.23
IUPAC Name3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C27H27N7/c28-21-23-10-7-11-24(20-23)26(33-18-16-32(17-19-33)25-12-5-2-6-13-25)27-29-30-31-34(27)15-14-22-8-3-1-4-9-22/h1-13,20,26H,14-19H2/t26-/m1/s1
InChIKeyQTIVNSUYQITNKT-AREMUKBSSA-N
XLogP3.70
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile
CID 3229235
3-[(1-benzyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]benzonitrile;hydrochloride
CID 6602681
1-[(R)-(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1449129
1-(4-fluorophenyl)-4-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 1449076
3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]benzonitrile chloride
CID 53346857
1-[(R)-(2,5-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 28673564
2-[4-[(S)-phenyl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1433997
4-[4-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazin-1-yl]phenol
CID 1454781
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 7206217
4-[[1-(2-phenylethyl)tetrazol-5-yl]-pyridin-3-ylmethyl]morpholine
CID 3229139
1-(3-chlorophenyl)-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 51684897
6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1471129

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzonitrile (CID 1437603) is 3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzonitrile is N#Cc1cccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzonitrile?
The InChIKey is QTIVNSUYQITNKT-AREMUKBSSA-N. The full InChI is InChI=1S/C27H27N7/c28-21-23-10-7-11-24(20-23)26(33-18-16-32(17-19-33)25-12-5-2-6-13-25)27-29-30-31-34(27)15-14-22-8-3-1-4-9-22/h1-13,20,26H,14-19H2/t26-/m1/s1.
What are the key properties of 3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzonitrile?
3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzonitrile has a molecular weight of 449.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 1437603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).