3-(5-tert-butyltetrazol-1-yl)-N-(2-cyanopropan-2-yl)-5-(4-fluorophenyl)benzamide

C22H23FN6O — CID 122640848

IUPAC3-(5-tert-butyltetrazol-1-yl)-N-(2-cyanopropan-2-yl)-5-(4-fluorophenyl)benzamide
SMILESCC(C)(C#N)NC(=O)c1cc(-c2ccc(F)cc2)cc(-n2nnnc2C(C)(C)C)c1
InChIInChI=1S/C22H23FN6O/c1-21(2,3)20-26-27-28-29(20)18-11-15(14-6-8-17(23)9-7-14)10-16(12-18)19(30)25-22(4,5)13-24/h6-12H,1-5H3,(H,25,30)
InChIKeyDOAOPIVPYVRSOC-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.80
Rot. Bonds4

About 3-(5-tert-butyltetrazol-1-yl)-N-(2-cyanopropan-2-yl)-5-(4-fluorophenyl)benzamide

3-(5-tert-butyltetrazol-1-yl)-N-(2-cyanopropan-2-yl)-5-(4-fluorophenyl)benzamide (PubChem CID 122640848) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-(5-tert-butyltetrazol-1-yl)-N-(2-cyanopropan-2-yl)-5-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name3-(5-tert-butyltetrazol-1-yl)-N-(2-cyanopropan-2-yl)-5-(4-fluorophenyl)benzamide
PubChem CID122640848
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name3-(5-tert-butyltetrazol-1-yl)-N-(2-cyanopropan-2-yl)-5-(4-fluorophenyl)benzamide
SMILESCC(C)(C#N)NC(=O)c1cc(-c2ccc(F)cc2)cc(-n2nnnc2C(C)(C)C)c1
InChIInChI=1S/C22H23FN6O/c1-21(2,3)20-26-27-28-29(20)18-11-15(14-6-8-17(23)9-7-14)10-16(12-18)19(30)25-22(4,5)13-24/h6-12H,1-5H3,(H,25,30)
InChIKeyDOAOPIVPYVRSOC-UHFFFAOYSA-N
XLogP3.80
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-tert-butyltetrazol-1-yl)-N-(2-cyclopropylpropan-2-yl)-5-(4-fluorophenyl)benzamide
CID 122640815
N-tert-butyl-3-(4-chlorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide
CID 122640864
3-(5-tert-butyltetrazol-1-yl)-5-(4-cyclopropylphenyl)-N-(2-cyclopropylpropan-2-yl)benzamide;3-(5-tert-butyltetrazol-1-yl)-N-(2-cyclopropylpropan-2-yl)-5-(3,4-difluorophenyl)benzamide
CID 159433850
N-(2-cyanopropan-2-yl)-4-fluorobenzamide
CID 60966958
1-[3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)phenyl]-3,3-dimethylbutan-1-one
CID 147723143
3-bromo-5-(5-tert-butyltetrazol-1-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide
CID 122651109
3-(5-tert-butyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1-morpholin-4-ylpropan-2-yl)benzamide
CID 76643046
3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 122640797
3-(4-fluorophenyl)-5-(1,2,4-triazol-4-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide
CID 126754046
1-[3-(5-tert-butyltetrazol-1-yl)-5-(3,4-difluorophenyl)phenyl]-3-cyclopropyl-3-methylbutan-1-one
CID 148949070
N-(2-cyanopropan-2-yl)-3-(4-fluorophenyl)-5-(4-propan-2-ylpyrimidin-5-yl)benzamide;N-(2-cyanopropan-2-yl)-3-(4-propan-2-ylpyrimidin-5-yl)-5-[4-(trifluoromethyl)phenyl]benzamide
CID 126572738
3-(4-methylphenyl)-N-(1-morpholin-4-ylpropan-2-yl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide
CID 76643050

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyltetrazol-1-yl)-N-(2-cyanopropan-2-yl)-5-(4-fluorophenyl)benzamide?
The IUPAC name of 3-(5-tert-butyltetrazol-1-yl)-N-(2-cyanopropan-2-yl)-5-(4-fluorophenyl)benzamide (CID 122640848) is 3-(5-tert-butyltetrazol-1-yl)-N-(2-cyanopropan-2-yl)-5-(4-fluorophenyl)benzamide.
What is the SMILES notation for 3-(5-tert-butyltetrazol-1-yl)-N-(2-cyanopropan-2-yl)-5-(4-fluorophenyl)benzamide?
The canonical SMILES for 3-(5-tert-butyltetrazol-1-yl)-N-(2-cyanopropan-2-yl)-5-(4-fluorophenyl)benzamide is CC(C)(C#N)NC(=O)c1cc(-c2ccc(F)cc2)cc(-n2nnnc2C(C)(C)C)c1.
What is the InChIKey of 3-(5-tert-butyltetrazol-1-yl)-N-(2-cyanopropan-2-yl)-5-(4-fluorophenyl)benzamide?
The InChIKey is DOAOPIVPYVRSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-21(2,3)20-26-27-28-29(20)18-11-15(14-6-8-17(23)9-7-14)10-16(12-18)19(30)25-22(4,5)13-24/h6-12H,1-5H3,(H,25,30).
What are the key properties of 3-(5-tert-butyltetrazol-1-yl)-N-(2-cyanopropan-2-yl)-5-(4-fluorophenyl)benzamide?
3-(5-tert-butyltetrazol-1-yl)-N-(2-cyanopropan-2-yl)-5-(4-fluorophenyl)benzamide has a molecular weight of 406.47 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyltetrazol-1-yl)-N-(2-cyanopropan-2-yl)-5-(4-fluorophenyl)benzamide is sourced from PubChem (CID 122640848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).