N-[(2Z)-2-amino-2-[(methylideneamino)hydrazinylidene]ethyl]-4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide

C27H22Cl2F3N7O2 — CID 87419813

About N-[(2Z)-2-amino-2-[(methylideneamino)hydrazinylidene]ethyl]-4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide

N-[(2Z)-2-amino-2-[(methylideneamino)hydrazinylidene]ethyl]-4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide (PubChem CID 87419813) has the molecular formula C27H22Cl2F3N7O2 and a molecular weight of 604.42 g/mol. Its IUPAC name is N-[(2Z)-2-amino-2-[(methylideneamino)hydrazinylidene]ethyl]-4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[(2Z)-2-amino-2-[(methylideneamino)hydrazinylidene]ethyl]-4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide
• PubChem CID: 87419813
• Molecular Formula: C27H22Cl2F3N7O2
• Molecular Weight: 604.42 g/mol
• Exact Mass: 603.12
• IUPAC Name: N-[(2Z)-2-amino-2-[(methylideneamino)hydrazinylidene]ethyl]-4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide
• SMILES: C=NN/N=C(\N)CNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C27H22Cl2F3N7O2/c1-34-38-36-25(33)14-35-26(40)18-4-2-16(3-5-18)15-39-24(17-6-8-22(9-7-17)41-27(30,31)32)13-23(37-39)19-10-20(28)12-21(29)11-19/h2-13,38H,1,14-15H2,(H2,33,36)(H,35,40)
• InChIKey: QCXLFBSOFOKHHB-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 118.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.42
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-amino-2-[(methylideneamino)hydrazinylidene]ethyl]-4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide?

The IUPAC name of N-[(2Z)-2-amino-2-[(methylideneamino)hydrazinylidene]ethyl]-4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide (CID 87419813) is N-[(2Z)-2-amino-2-[(methylideneamino)hydrazinylidene]ethyl]-4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide.

What is the SMILES notation for N-[(2Z)-2-amino-2-[(methylideneamino)hydrazinylidene]ethyl]-4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide?

The canonical SMILES for N-[(2Z)-2-amino-2-[(methylideneamino)hydrazinylidene]ethyl]-4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide is C=NN/N=C(\N)CNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of N-[(2Z)-2-amino-2-[(methylideneamino)hydrazinylidene]ethyl]-4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide?

The InChIKey is QCXLFBSOFOKHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F3N7O2/c1-34-38-36-25(33)14-35-26(40)18-4-2-16(3-5-18)15-39-24(17-6-8-22(9-7-17)41-27(30,31)32)13-23(37-39)19-10-20(28)12-21(29)11-19/h2-13,38H,1,14-15H2,(H2,33,36)(H,35,40).

What are the key properties of N-[(2Z)-2-amino-2-[(methylideneamino)hydrazinylidene]ethyl]-4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide?

N-[(2Z)-2-amino-2-[(methylideneamino)hydrazinylidene]ethyl]-4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide has a molecular weight of 604.42 g/mol, XLogP of 5.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2Z)-2-amino-2-[(methylideneamino)hydrazinylidene]ethyl]-4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide is sourced from PubChem (CID 87419813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).