N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide

C21H17F2N7O — CID 20595326

IUPACN-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)c(F)c1)N(C)C
InChIInChI=1S/C21H17F2N7O/c1-29(2)19(24)14-7-8-17(15(22)10-14)25-21(31)20-26-27-28-30(20)18-11-13-6-4-3-5-12(13)9-16(18)23/h3-11,24H,1-2H3,(H,25,31)/b24-19-
InChIKeyWQYBFCCVCXBMJW-CLCOLTQESA-N
MW421.41 g/mol
LogP3.23
Rot. Bonds4

About N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide

N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide (PubChem CID 20595326) has the molecular formula C21H17F2N7O and a molecular weight of 421.41 g/mol. Its IUPAC name is N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
PubChem CID20595326
Molecular FormulaC21H17F2N7O
Molecular Weight421.41 g/mol
Exact Mass421.15
IUPAC NameN-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)c(F)c1)N(C)C
InChIInChI=1S/C21H17F2N7O/c1-29(2)19(24)14-7-8-17(15(22)10-14)25-21(31)20-26-27-28-30(20)18-11-13-6-4-3-5-12(13)9-16(18)23/h3-11,24H,1-2H3,(H,25,31)/b24-19-
InChIKeyWQYBFCCVCXBMJW-CLCOLTQESA-N
XLogP3.23
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.23
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

1-(6-Chloro-naphthalen-2-yl)-1H-tetrazole-5-carboxylic acid [4-(N,N-dimethyl-carbamimidoyl)-2-fluoro-phenyl]-amide
CID 21366482
N-(2,3-dimethylphenyl)-1,5-diphenyl-1H-1,2,4-triazole-3-carboxamide
CID 2457944
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 [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
4-(Dibenzylamino)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383699
4-[4-(2-Fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383706
(2Z)-2-(1-amyl-2H-tetrazol-5-ylidene)benzo[g]quinoxalin-3-one
CID 136153825
US9873683, Example 40
CID 121330716

Frequently Asked Questions

What is the IUPAC name of N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide?
The IUPAC name of N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide (CID 20595326) is N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide.
What is the SMILES notation for N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide?
The canonical SMILES for N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)c(F)c1)N(C)C.
What is the InChIKey of N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide?
The InChIKey is WQYBFCCVCXBMJW-CLCOLTQESA-N. The full InChI is InChI=1S/C21H17F2N7O/c1-29(2)19(24)14-7-8-17(15(22)10-14)25-21(31)20-26-27-28-30(20)18-11-13-6-4-3-5-12(13)9-16(18)23/h3-11,24H,1-2H3,(H,25,31)/b24-19-.
What are the key properties of N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide?
N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide has a molecular weight of 421.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide is sourced from PubChem (CID 20595326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).