1-(3-carbamimidoylphenyl)-N-[5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]tetrazole-5-carboxamide

C21H15F3N8O — CID 18549369

IUPAC1-(3-carbamimidoylphenyl)-N-[5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]tetrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3C(F)(F)F)cn2)c1
InChIInChI=1S/C21H15F3N8O/c22-21(23,24)16-7-2-1-6-15(16)13-8-9-17(27-11-13)28-20(33)19-29-30-31-32(19)14-5-3-4-12(10-14)18(25)26/h1-11H,(H3,25,26)(H,27,28,33)
InChIKeyOCDIZTSMZCGYQE-UHFFFAOYSA-N
MW452.40 g/mol
LogP3.28
Rot. Bonds5

About 1-(3-carbamimidoylphenyl)-N-[5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]tetrazole-5-carboxamide

1-(3-carbamimidoylphenyl)-N-[5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]tetrazole-5-carboxamide (PubChem CID 18549369) has the molecular formula C21H15F3N8O and a molecular weight of 452.40 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-N-[5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]tetrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-N-[5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]tetrazole-5-carboxamide
PubChem CID18549369
Molecular FormulaC21H15F3N8O
Molecular Weight452.40 g/mol
Exact Mass452.13
IUPAC Name1-(3-carbamimidoylphenyl)-N-[5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]tetrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3C(F)(F)F)cn2)c1
InChIInChI=1S/C21H15F3N8O/c22-21(23,24)16-7-2-1-6-15(16)13-8-9-17(27-11-13)28-20(33)19-29-30-31-32(19)14-5-3-4-12(10-14)18(25)26/h1-11H,(H3,25,26)(H,27,28,33)
InChIKeyOCDIZTSMZCGYQE-UHFFFAOYSA-N
XLogP3.28
TPSA135.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamimidoylphenyl)-N-[5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]tetrazole-5-carboxamide?
The IUPAC name of 1-(3-carbamimidoylphenyl)-N-[5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]tetrazole-5-carboxamide (CID 18549369) is 1-(3-carbamimidoylphenyl)-N-[5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]tetrazole-5-carboxamide.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-N-[5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]tetrazole-5-carboxamide?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-N-[5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]tetrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3C(F)(F)F)cn2)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-N-[5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]tetrazole-5-carboxamide?
The InChIKey is OCDIZTSMZCGYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N8O/c22-21(23,24)16-7-2-1-6-15(16)13-8-9-17(27-11-13)28-20(33)19-29-30-31-32(19)14-5-3-4-12(10-14)18(25)26/h1-11H,(H3,25,26)(H,27,28,33).
What are the key properties of 1-(3-carbamimidoylphenyl)-N-[5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]tetrazole-5-carboxamide?
1-(3-carbamimidoylphenyl)-N-[5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]tetrazole-5-carboxamide has a molecular weight of 452.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-N-[5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]tetrazole-5-carboxamide is sourced from PubChem (CID 18549369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).