3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile

C22H21F5N8O — CID 167042348

About 3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile

3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile (PubChem CID 167042348) has the molecular formula C22H21F5N8O and a molecular weight of 508.46 g/mol. Its IUPAC name is 3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile
• PubChem CID: 167042348
• Molecular Formula: C22H21F5N8O
• Molecular Weight: 508.46 g/mol
• Exact Mass: 508.18
• IUPAC Name: 3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile
• SMILES: [H]/N=C\C=N/Nc1ccc(C#N)cc1C(=O)N1CC(F)(F)C[C@@H](C)C1CNc1ncc(C(F)(F)F)cn1
• InChI: InChI=1S/C22H21F5N8O/c1-13-7-21(23,24)12-35(18(13)11-32-20-30-9-15(10-31-20)22(25,26)27)19(36)16-6-14(8-29)2-3-17(16)34-33-5-4-28/h2-6,9-10,13,18,28,34H,7,11-12H2,1H3,(H,30,31,32)/b28-4-,33-5-/t13-,18?/m1/s1
• InChIKey: XVTTWAICIBTOKT-SKIVMIPVSA-N
• XLogP: 4.01
• TPSA: 130.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.46
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile?

The IUPAC name of 3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile (CID 167042348) is 3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile.

What is the SMILES notation for 3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile?

The canonical SMILES for 3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile is [H]/N=C\C=N/Nc1ccc(C#N)cc1C(=O)N1CC(F)(F)C[C@@H](C)C1CNc1ncc(C(F)(F)F)cn1.

What is the InChIKey of 3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile?

The InChIKey is XVTTWAICIBTOKT-SKIVMIPVSA-N. The full InChI is InChI=1S/C22H21F5N8O/c1-13-7-21(23,24)12-35(18(13)11-32-20-30-9-15(10-31-20)22(25,26)27)19(36)16-6-14(8-29)2-3-17(16)34-33-5-4-28/h2-6,9-10,13,18,28,34H,7,11-12H2,1H3,(H,30,31,32)/b28-4-,33-5-/t13-,18?/m1/s1.

What are the key properties of 3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile?

3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile has a molecular weight of 508.46 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile is sourced from PubChem (CID 167042348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).