3-(5-cyclopropyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide

C22H22F3N5O — CID 122640743

IUPAC3-(5-cyclopropyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)(C)C(F)(F)F)cc(-n3nnnc3C3CC3)c2)cc1
InChIInChI=1S/C22H22F3N5O/c1-13-4-6-14(7-5-13)16-10-17(20(31)26-21(2,3)22(23,24)25)12-18(11-16)30-19(15-8-9-15)27-28-29-30/h4-7,10-12,15H,8-9H2,1-3H3,(H,26,31)
InChIKeyORDKRIZPSHWXIG-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.59
Rot. Bonds5

About 3-(5-cyclopropyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide

3-(5-cyclopropyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide (PubChem CID 122640743) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is 3-(5-cyclopropyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide.

Molecular Properties

Compound Name3-(5-cyclopropyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide
PubChem CID122640743
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name3-(5-cyclopropyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)(C)C(F)(F)F)cc(-n3nnnc3C3CC3)c2)cc1
InChIInChI=1S/C22H22F3N5O/c1-13-4-6-14(7-5-13)16-10-17(20(31)26-21(2,3)22(23,24)25)12-18(11-16)30-19(15-8-9-15)27-28-29-30/h4-7,10-12,15H,8-9H2,1-3H3,(H,26,31)
InChIKeyORDKRIZPSHWXIG-UHFFFAOYSA-N
XLogP4.59
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopropyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide?
The IUPAC name of 3-(5-cyclopropyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide (CID 122640743) is 3-(5-cyclopropyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide.
What is the SMILES notation for 3-(5-cyclopropyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide?
The canonical SMILES for 3-(5-cyclopropyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide is Cc1ccc(-c2cc(C(=O)NC(C)(C)C(F)(F)F)cc(-n3nnnc3C3CC3)c2)cc1.
What is the InChIKey of 3-(5-cyclopropyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide?
The InChIKey is ORDKRIZPSHWXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-13-4-6-14(7-5-13)16-10-17(20(31)26-21(2,3)22(23,24)25)12-18(11-16)30-19(15-8-9-15)27-28-29-30/h4-7,10-12,15H,8-9H2,1-3H3,(H,26,31).
What are the key properties of 3-(5-cyclopropyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide?
3-(5-cyclopropyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide has a molecular weight of 429.45 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide is sourced from PubChem (CID 122640743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).