N'-(2-aminoethyl)-2-(chloroamino)-N-[1-(cinnolin-2-ium-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-N'-ethylpentanediamide

C27H32ClF3N7O4+ — CID 123196968

About N'-(2-aminoethyl)-2-(chloroamino)-N-[1-(cinnolin-2-ium-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-N'-ethylpentanediamide

N'-(2-aminoethyl)-2-(chloroamino)-N-[1-(cinnolin-2-ium-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-N'-ethylpentanediamide (PubChem CID 123196968) has the molecular formula C27H32ClF3N7O4+ and a molecular weight of 611.05 g/mol. Its IUPAC name is N'-(2-aminoethyl)-2-(chloroamino)-N-[1-(cinnolin-2-ium-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-N'-ethylpentanediamide.

Molecular Properties

• Compound Name: N'-(2-aminoethyl)-2-(chloroamino)-N-[1-(cinnolin-2-ium-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-N'-ethylpentanediamide
• PubChem CID: 123196968
• Molecular Formula: C27H32ClF3N7O4+
• Molecular Weight: 611.05 g/mol
• Exact Mass: 610.22
• IUPAC Name: N'-(2-aminoethyl)-2-(chloroamino)-N-[1-(cinnolin-2-ium-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-N'-ethylpentanediamide
• SMILES: CCN(CCN)C(=O)CCC(NCl)C(=O)NC(Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cc2ccccc2n[nH+]1
• InChI: InChI=1S/C27H31ClF3N7O4/c1-2-38(14-13-32)24(39)12-11-21(35-28)25(40)33-22(15-17-7-9-19(10-8-17)42-27(29,30)31)26(41)34-23-16-18-5-3-4-6-20(18)36-37-23/h3-10,16,21-22,35H,2,11-15,32H2,1H3,(H,33,40)(H,34,37,41)/p+1
• InChIKey: JALAOGBUSJDSQP-UHFFFAOYSA-O
• XLogP: 2.31
• TPSA: 152.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.05
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)-2-(chloroamino)-N-[1-(cinnolin-2-ium-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-N'-ethylpentanediamide?

The IUPAC name of N'-(2-aminoethyl)-2-(chloroamino)-N-[1-(cinnolin-2-ium-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-N'-ethylpentanediamide (CID 123196968) is N'-(2-aminoethyl)-2-(chloroamino)-N-[1-(cinnolin-2-ium-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-N'-ethylpentanediamide.

What is the SMILES notation for N'-(2-aminoethyl)-2-(chloroamino)-N-[1-(cinnolin-2-ium-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-N'-ethylpentanediamide?

The canonical SMILES for N'-(2-aminoethyl)-2-(chloroamino)-N-[1-(cinnolin-2-ium-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-N'-ethylpentanediamide is CCN(CCN)C(=O)CCC(NCl)C(=O)NC(Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cc2ccccc2n[nH+]1.

What is the InChIKey of N'-(2-aminoethyl)-2-(chloroamino)-N-[1-(cinnolin-2-ium-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-N'-ethylpentanediamide?

The InChIKey is JALAOGBUSJDSQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H31ClF3N7O4/c1-2-38(14-13-32)24(39)12-11-21(35-28)25(40)33-22(15-17-7-9-19(10-8-17)42-27(29,30)31)26(41)34-23-16-18-5-3-4-6-20(18)36-37-23/h3-10,16,21-22,35H,2,11-15,32H2,1H3,(H,33,40)(H,34,37,41)/p+1.

What are the key properties of N'-(2-aminoethyl)-2-(chloroamino)-N-[1-(cinnolin-2-ium-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-N'-ethylpentanediamide?

N'-(2-aminoethyl)-2-(chloroamino)-N-[1-(cinnolin-2-ium-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-N'-ethylpentanediamide has a molecular weight of 611.05 g/mol, XLogP of 2.31, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminoethyl)-2-(chloroamino)-N-[1-(cinnolin-2-ium-3-ylamino)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-N'-ethylpentanediamide is sourced from PubChem (CID 123196968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).