N-[(2S)-1-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylimino]-1-[(1-amino-2,2,2-trifluoroethylidene)amino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide

C18H17ClF6N6O — CID 171932896

About N-[(2S)-1-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylimino]-1-[(1-amino-2,2,2-trifluoroethylidene)amino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide

N-[(2S)-1-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylimino]-1-[(1-amino-2,2,2-trifluoroethylidene)amino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide (PubChem CID 171932896) has the molecular formula C18H17ClF6N6O and a molecular weight of 482.82 g/mol. Its IUPAC name is N-[(2S)-1-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylimino]-1-[(1-amino-2,2,2-trifluoroethylidene)amino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylimino]-1-[(1-amino-2,2,2-trifluoroethylidene)amino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide
• PubChem CID: 171932896
• Molecular Formula: C18H17ClF6N6O
• Molecular Weight: 482.82 g/mol
• Exact Mass: 482.11
• IUPAC Name: N-[(2S)-1-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylimino]-1-[(1-amino-2,2,2-trifluoroethylidene)amino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide
• SMILES: C=C(N=C/C=C\N)N=C(/N=C(/N)C(F)(F)F)[C@H](C)NC(=O)c1cc(Cl)cc(C(F)(F)F)c1
• InChI: InChI=1S/C18H17ClF6N6O/c1-9(29-15(32)11-6-12(17(20,21)22)8-13(19)7-11)14(31-16(27)18(23,24)25)30-10(2)28-5-3-4-26/h3-9H,2,26H2,1H3,(H,29,32)(H2,27,30,31)/b4-3-,28-5?/t9-/m0/s1
• InChIKey: PNOMVVMOOYZJOK-ZWGSRGOGSA-N
• XLogP: 3.81
• TPSA: 118.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.82
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylimino]-1-[(1-amino-2,2,2-trifluoroethylidene)amino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[(2S)-1-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylimino]-1-[(1-amino-2,2,2-trifluoroethylidene)amino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide (CID 171932896) is N-[(2S)-1-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylimino]-1-[(1-amino-2,2,2-trifluoroethylidene)amino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(2S)-1-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylimino]-1-[(1-amino-2,2,2-trifluoroethylidene)amino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(2S)-1-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylimino]-1-[(1-amino-2,2,2-trifluoroethylidene)amino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide is C=C(N=C/C=C\N)N=C(/N=C(/N)C(F)(F)F)[C@H](C)NC(=O)c1cc(Cl)cc(C(F)(F)F)c1.

What is the InChIKey of N-[(2S)-1-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylimino]-1-[(1-amino-2,2,2-trifluoroethylidene)amino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide?

The InChIKey is PNOMVVMOOYZJOK-ZWGSRGOGSA-N. The full InChI is InChI=1S/C18H17ClF6N6O/c1-9(29-15(32)11-6-12(17(20,21)22)8-13(19)7-11)14(31-16(27)18(23,24)25)30-10(2)28-5-3-4-26/h3-9H,2,26H2,1H3,(H,29,32)(H2,27,30,31)/b4-3-,28-5?/t9-/m0/s1.

What are the key properties of N-[(2S)-1-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylimino]-1-[(1-amino-2,2,2-trifluoroethylidene)amino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide?

N-[(2S)-1-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylimino]-1-[(1-amino-2,2,2-trifluoroethylidene)amino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide has a molecular weight of 482.82 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylimino]-1-[(1-amino-2,2,2-trifluoroethylidene)amino]propan-2-yl]-3-chloro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 171932896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).