N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide

C25H24F2N8O2 — CID 20595293

IUPACN-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)c(F)c1)N1CCC(CON)CC1
InChIInChI=1S/C25H24F2N8O2/c26-19-12-18(23(28)34-9-7-15(8-10-34)14-37-29)5-6-21(19)30-25(36)24-31-32-33-35(24)22-13-17-4-2-1-3-16(17)11-20(22)27/h1-6,11-13,15,28H,7-10,14,29H2,(H,30,36)/b28-23-
InChIKeyAMWFCYWKHWKUSU-NFFVHWSESA-N
MW506.52 g/mol
LogP3.27
Rot. Bonds6

About N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide

N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide (PubChem CID 20595293) has the molecular formula C25H24F2N8O2 and a molecular weight of 506.52 g/mol. Its IUPAC name is N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
PubChem CID20595293
Molecular FormulaC25H24F2N8O2
Molecular Weight506.52 g/mol
Exact Mass506.20
IUPAC NameN-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)c(F)c1)N1CCC(CON)CC1
InChIInChI=1S/C25H24F2N8O2/c26-19-12-18(23(28)34-9-7-15(8-10-34)14-37-29)5-6-21(19)30-25(36)24-31-32-33-35(24)22-13-17-4-2-1-3-16(17)11-20(22)27/h1-6,11-13,15,28H,7-10,14,29H2,(H,30,36)/b28-23-
InChIKeyAMWFCYWKHWKUSU-NFFVHWSESA-N
XLogP3.27
TPSA135.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-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-Chloro-naphthalen-2-yl)-1H-tetrazole-5-carboxylic acid [2-fluoro-4-(imino-piperidin-1-yl-methyl)-phenyl]-amide
CID 21366478
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]phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
CID 20595295
N-[4-[4-(dihydroxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
CID 20595297

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide?
The IUPAC name of N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide (CID 20595293) is N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide?
The canonical SMILES for N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)c(F)c1)N1CCC(CON)CC1.
What is the InChIKey of N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide?
The InChIKey is AMWFCYWKHWKUSU-NFFVHWSESA-N. The full InChI is InChI=1S/C25H24F2N8O2/c26-19-12-18(23(28)34-9-7-15(8-10-34)14-37-29)5-6-21(19)30-25(36)24-31-32-33-35(24)22-13-17-4-2-1-3-16(17)11-20(22)27/h1-6,11-13,15,28H,7-10,14,29H2,(H,30,36)/b28-23-.
What are the key properties of N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide?
N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide has a molecular weight of 506.52 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide is sourced from PubChem (CID 20595293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).