N-tert-butyl-3-(4-chlorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide

C19H17ClF3N5O — CID 122640864

IUPACN-tert-butyl-3-(4-chlorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide
SMILESCC(C)(C)NC(=O)c1cc(-c2ccc(Cl)cc2)cc(-n2nnnc2C(F)(F)F)c1
InChIInChI=1S/C19H17ClF3N5O/c1-18(2,3)24-16(29)13-8-12(11-4-6-14(20)7-5-11)9-15(10-13)28-17(19(21,22)23)25-26-27-28/h4-10H,1-3H3,(H,24,29)
InChIKeyVRNKHHOWVWEITJ-UHFFFAOYSA-N
MW423.83 g/mol
LogP4.53
Rot. Bonds3

About N-tert-butyl-3-(4-chlorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide

N-tert-butyl-3-(4-chlorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide (PubChem CID 122640864) has the molecular formula C19H17ClF3N5O and a molecular weight of 423.83 g/mol. Its IUPAC name is N-tert-butyl-3-(4-chlorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-(4-chlorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide
PubChem CID122640864
Molecular FormulaC19H17ClF3N5O
Molecular Weight423.83 g/mol
Exact Mass423.11
IUPAC NameN-tert-butyl-3-(4-chlorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide
SMILESCC(C)(C)NC(=O)c1cc(-c2ccc(Cl)cc2)cc(-n2nnnc2C(F)(F)F)c1
InChIInChI=1S/C19H17ClF3N5O/c1-18(2,3)24-16(29)13-8-12(11-4-6-14(20)7-5-11)9-15(10-13)28-17(19(21,22)23)25-26-27-28/h4-10H,1-3H3,(H,24,29)
InChIKeyVRNKHHOWVWEITJ-UHFFFAOYSA-N
XLogP4.53
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)phenyl]-3,3-dimethylbutan-1-one
CID 147723143
3-(5-tert-butyltetrazol-1-yl)-N-(2-cyanopropan-2-yl)-5-(4-fluorophenyl)benzamide
CID 122640848
3-(5-tert-butyltetrazol-1-yl)-N-(2-cyclopropylpropan-2-yl)-5-(4-fluorophenyl)benzamide
CID 122640815
3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 122640797
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
3-(4-methylphenyl)-N-(1-morpholin-4-ylpropan-2-yl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide
CID 76643050
3-bromo-5-(5-tert-butyltetrazol-1-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide
CID 122651109
3-(4-chlorophenyl)-N-(3,3-difluoro-2-methylbutan-2-yl)-5-methylbenzamide
CID 145257658
N-[(6-methylpyridazin-3-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide
CID 42642279
N-tert-butyl-3-(4-chlorophenyl)-5-(2-propan-2-yl-3-pyridinyl)benzamide
CID 126572774
1-[3-(5-tert-butyltetrazol-1-yl)-5-(3,4-difluorophenyl)phenyl]-3-cyclopropyl-3-methylbutan-1-one
CID 148949070
3-(5-tert-butyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1-morpholin-4-ylpropan-2-yl)benzamide
CID 76643046

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(4-chlorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide?
The IUPAC name of N-tert-butyl-3-(4-chlorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide (CID 122640864) is N-tert-butyl-3-(4-chlorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide.
What is the SMILES notation for N-tert-butyl-3-(4-chlorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide?
The canonical SMILES for N-tert-butyl-3-(4-chlorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide is CC(C)(C)NC(=O)c1cc(-c2ccc(Cl)cc2)cc(-n2nnnc2C(F)(F)F)c1.
What is the InChIKey of N-tert-butyl-3-(4-chlorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide?
The InChIKey is VRNKHHOWVWEITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O/c1-18(2,3)24-16(29)13-8-12(11-4-6-14(20)7-5-11)9-15(10-13)28-17(19(21,22)23)25-26-27-28/h4-10H,1-3H3,(H,24,29).
What are the key properties of N-tert-butyl-3-(4-chlorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide?
N-tert-butyl-3-(4-chlorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide has a molecular weight of 423.83 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(4-chlorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide is sourced from PubChem (CID 122640864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).