4-chloro-2-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-N'-(methyldiazenyl)benzenecarboximidamide

C21H22ClF5N8O — CID 145351483

IUPAC4-chloro-2-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-N'-(methyldiazenyl)benzenecarboximidamide
SMILESC/N=N/N=C(\N)c1ccc(Cl)cc1C(=O)N1CC(F)(F)CC(C)C1CNc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C21H22ClF5N8O/c1-11-6-20(23,24)10-35(15(11)7-31-17-9-30-16(8-32-17)21(25,26)27)19(36)14-5-12(22)3-4-13(14)18(28)33-34-29-2/h3-5,8-9,11,15H,6-7,10H2,1-2H3,(H,31,32)(H2,28,29,33)
InChIKeyVQGWZQZHUKVBOP-UHFFFAOYSA-N
MW532.91 g/mol
LogP4.45
Rot. Bonds6

About 4-chloro-2-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-N'-(methyldiazenyl)benzenecarboximidamide

4-chloro-2-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-N'-(methyldiazenyl)benzenecarboximidamide (PubChem CID 145351483) has the molecular formula C21H22ClF5N8O and a molecular weight of 532.91 g/mol. Its IUPAC name is 4-chloro-2-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-N'-(methyldiazenyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-2-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-N'-(methyldiazenyl)benzenecarboximidamide
PubChem CID145351483
Molecular FormulaC21H22ClF5N8O
Molecular Weight532.91 g/mol
Exact Mass532.15
IUPAC Name4-chloro-2-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-N'-(methyldiazenyl)benzenecarboximidamide
SMILESC/N=N/N=C(\N)c1ccc(Cl)cc1C(=O)N1CC(F)(F)CC(C)C1CNc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C21H22ClF5N8O/c1-11-6-20(23,24)10-35(15(11)7-31-17-9-30-16(8-32-17)21(25,26)27)19(36)14-5-12(22)3-4-13(14)18(28)33-34-29-2/h3-5,8-9,11,15H,6-7,10H2,1-2H3,(H,31,32)(H2,28,29,33)
InChIKeyVQGWZQZHUKVBOP-UHFFFAOYSA-N
XLogP4.45
TPSA121.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.91
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-N'-(methyldiazenyl)benzenecarboximidamide?
The IUPAC name of 4-chloro-2-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-N'-(methyldiazenyl)benzenecarboximidamide (CID 145351483) is 4-chloro-2-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-N'-(methyldiazenyl)benzenecarboximidamide.
What is the SMILES notation for 4-chloro-2-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-N'-(methyldiazenyl)benzenecarboximidamide?
The canonical SMILES for 4-chloro-2-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-N'-(methyldiazenyl)benzenecarboximidamide is C/N=N/N=C(\N)c1ccc(Cl)cc1C(=O)N1CC(F)(F)CC(C)C1CNc1cnc(C(F)(F)F)cn1.
What is the InChIKey of 4-chloro-2-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-N'-(methyldiazenyl)benzenecarboximidamide?
The InChIKey is VQGWZQZHUKVBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF5N8O/c1-11-6-20(23,24)10-35(15(11)7-31-17-9-30-16(8-32-17)21(25,26)27)19(36)14-5-12(22)3-4-13(14)18(28)33-34-29-2/h3-5,8-9,11,15H,6-7,10H2,1-2H3,(H,31,32)(H2,28,29,33).
What are the key properties of 4-chloro-2-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-N'-(methyldiazenyl)benzenecarboximidamide?
4-chloro-2-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-N'-(methyldiazenyl)benzenecarboximidamide has a molecular weight of 532.91 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-N'-(methyldiazenyl)benzenecarboximidamide is sourced from PubChem (CID 145351483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).