4-nitro-N-[2-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]benzamide

C21H13F3N6O3 — CID 118737163

IUPAC4-nitro-N-[2-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1nnn(-c2ccc(C(F)(F)F)cc2)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H13F3N6O3/c22-21(23,24)14-7-11-15(12-8-14)29-27-19(26-28-29)17-3-1-2-4-18(17)25-20(31)13-5-9-16(10-6-13)30(32)33/h1-12H,(H,25,31)
InChIKeyOUPWVHMAJKOIAJ-UHFFFAOYSA-N
MW454.37 g/mol
LogP4.51
Rot. Bonds5

About 4-nitro-N-[2-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]benzamide

4-nitro-N-[2-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]benzamide (PubChem CID 118737163) has the molecular formula C21H13F3N6O3 and a molecular weight of 454.37 g/mol. Its IUPAC name is 4-nitro-N-[2-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[2-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]benzamide
PubChem CID118737163
Molecular FormulaC21H13F3N6O3
Molecular Weight454.37 g/mol
Exact Mass454.10
IUPAC Name4-nitro-N-[2-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1nnn(-c2ccc(C(F)(F)F)cc2)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H13F3N6O3/c22-21(23,24)14-7-11-15(12-8-14)29-27-19(26-28-29)17-3-1-2-4-18(17)25-20(31)13-5-9-16(10-6-13)30(32)33/h1-12H,(H,25,31)
InChIKeyOUPWVHMAJKOIAJ-UHFFFAOYSA-N
XLogP4.51
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]benzamide?
The IUPAC name of 4-nitro-N-[2-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]benzamide (CID 118737163) is 4-nitro-N-[2-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]benzamide.
What is the SMILES notation for 4-nitro-N-[2-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]benzamide?
The canonical SMILES for 4-nitro-N-[2-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]benzamide is O=C(Nc1ccccc1-c1nnn(-c2ccc(C(F)(F)F)cc2)n1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[2-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]benzamide?
The InChIKey is OUPWVHMAJKOIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N6O3/c22-21(23,24)14-7-11-15(12-8-14)29-27-19(26-28-29)17-3-1-2-4-18(17)25-20(31)13-5-9-16(10-6-13)30(32)33/h1-12H,(H,25,31).
What are the key properties of 4-nitro-N-[2-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]benzamide?
4-nitro-N-[2-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]benzamide has a molecular weight of 454.37 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]benzamide is sourced from PubChem (CID 118737163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).