1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]tetrazole-5-carboxamide

C21H17ClFN7O — CID 21366482

IUPAC1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]tetrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N(C)C
InChIInChI=1S/C21H17ClFN7O/c1-29(2)19(24)14-5-8-18(17(23)11-14)25-21(31)20-26-27-28-30(20)16-7-4-12-9-15(22)6-3-13(12)10-16/h3-11,24H,1-2H3,(H,25,31)/b24-19-
InChIKeySORXSNFJTDQXLI-CLCOLTQESA-N
MW437.87 g/mol
LogP3.75
Rot. Bonds4

About 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]tetrazole-5-carboxamide

1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]tetrazole-5-carboxamide (PubChem CID 21366482) has the molecular formula C21H17ClFN7O and a molecular weight of 437.87 g/mol. Its IUPAC name is 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]tetrazole-5-carboxamide.

Molecular Properties

Compound Name1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]tetrazole-5-carboxamide
PubChem CID21366482
Molecular FormulaC21H17ClFN7O
Molecular Weight437.87 g/mol
Exact Mass437.12
IUPAC Name1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]tetrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N(C)C
InChIInChI=1S/C21H17ClFN7O/c1-29(2)19(24)14-5-8-18(17(23)11-14)25-21(31)20-26-27-28-30(20)16-7-4-12-9-15(22)6-3-13(12)10-16/h3-11,24H,1-2H3,(H,25,31)/b24-19-
InChIKeySORXSNFJTDQXLI-CLCOLTQESA-N
XLogP3.75
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.87
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
CID 20595245
1-(3-Fluoro-naphthalen-2-yl)-1H-tetrazole-5-carboxylic acid [4-(N,N-dimethyl-carbamimidoyl)-2-fluoro-phenyl]-amide
CID 20595326
1-(3-Fluoro-naphthalen-2-yl)-1H-tetrazole-5-carboxylic acid [2-fluoro-4-(imino-piperidin-1-yl-methyl)-phenyl]-amide
CID 21366447
1-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide
CID 21366448
1-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]tetrazole-5-carboxamide
CID 21366475
1-(6-Chloro-naphthalen-2-yl)-1H-tetrazole-5-carboxylic acid [2-fluoro-4-(imino-piperidin-1-yl-methyl)-phenyl]-amide
CID 21366478
1-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]tetrazole-5-carboxamide
CID 21366479
N-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide
CID 20595244
N-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-1-(6-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
CID 20595246
N-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide
CID 20595265
N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide
CID 20595270
N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
CID 20595293

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]tetrazole-5-carboxamide?
The IUPAC name of 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]tetrazole-5-carboxamide (CID 21366482) is 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]tetrazole-5-carboxamide.
What is the SMILES notation for 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]tetrazole-5-carboxamide?
The canonical SMILES for 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]tetrazole-5-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N(C)C.
What is the InChIKey of 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]tetrazole-5-carboxamide?
The InChIKey is SORXSNFJTDQXLI-CLCOLTQESA-N. The full InChI is InChI=1S/C21H17ClFN7O/c1-29(2)19(24)14-5-8-18(17(23)11-14)25-21(31)20-26-27-28-30(20)16-7-4-12-9-15(22)6-3-13(12)10-16/h3-11,24H,1-2H3,(H,25,31)/b24-19-.
What are the key properties of 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]tetrazole-5-carboxamide?
1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]tetrazole-5-carboxamide has a molecular weight of 437.87 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]tetrazole-5-carboxamide is sourced from PubChem (CID 21366482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).