N'-(2-aminoethyl)-2-(chloroamino)-N'-ethyl-N-[1-hydroxy-3-oxo-3-(quinolin-1-ium-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide

About N'-(2-aminoethyl)-2-(chloroamino)-N'-ethyl-N-[1-hydroxy-3-oxo-3-(quinolin-1-ium-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide

N'-(2-aminoethyl)-2-(chloroamino)-N'-ethyl-N-[1-hydroxy-3-oxo-3-(quinolin-1-ium-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide (PubChem CID 123498928) has the molecular formula C28H33ClF3N6O4+ and a molecular weight of 610.06 g/mol. Its IUPAC name is N'-(2-aminoethyl)-2-(chloroamino)-N'-ethyl-N-[1-hydroxy-3-oxo-3-(quinolin-1-ium-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide.

Molecular Properties

Compound Name	N'-(2-aminoethyl)-2-(chloroamino)-N'-ethyl-N-[1-hydroxy-3-oxo-3-(quinolin-1-ium-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
PubChem CID	123498928
Molecular Formula	C28H33ClF3N6O4+
Molecular Weight	610.06 g/mol
Exact Mass	609.22
IUPAC Name	N'-(2-aminoethyl)-2-(chloroamino)-N'-ethyl-N-[1-hydroxy-3-oxo-3-(quinolin-1-ium-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
SMILES	CCN(CCN)C(=O)CCC(NCl)C(=O)NC(C(=O)Nc1c[nH+]c2ccccc2c1)C(O)c1ccc(C(F)(F)F)cc1
InChI	InChI=1S/C28H32ClF3N6O4/c1-2-38(14-13-33)23(39)12-11-22(37-29)26(41)36-24(25(40)17-7-9-19(10-8-17)28(30,31)32)27(42)35-20-15-18-5-3-4-6-21(18)34-16-20/h3-10,15-16,22,24-25,37,40H,2,11-14,33H2,1H3,(H,35,42)(H,36,41)/p+1
InChIKey	GAZXAKXOCLEVNH-UHFFFAOYSA-O
XLogP	2.53
TPSA	150.93 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.06
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)-2-(chloroamino)-N'-ethyl-N-[1-hydroxy-3-oxo-3-(quinolin-1-ium-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide?

The IUPAC name of N'-(2-aminoethyl)-2-(chloroamino)-N'-ethyl-N-[1-hydroxy-3-oxo-3-(quinolin-1-ium-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide (CID 123498928) is N'-(2-aminoethyl)-2-(chloroamino)-N'-ethyl-N-[1-hydroxy-3-oxo-3-(quinolin-1-ium-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide.

What is the SMILES notation for N'-(2-aminoethyl)-2-(chloroamino)-N'-ethyl-N-[1-hydroxy-3-oxo-3-(quinolin-1-ium-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide?

The canonical SMILES for N'-(2-aminoethyl)-2-(chloroamino)-N'-ethyl-N-[1-hydroxy-3-oxo-3-(quinolin-1-ium-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide is CCN(CCN)C(=O)CCC(NCl)C(=O)NC(C(=O)Nc1c[nH+]c2ccccc2c1)C(O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N'-(2-aminoethyl)-2-(chloroamino)-N'-ethyl-N-[1-hydroxy-3-oxo-3-(quinolin-1-ium-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide?

The InChIKey is GAZXAKXOCLEVNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H32ClF3N6O4/c1-2-38(14-13-33)23(39)12-11-22(37-29)26(41)36-24(25(40)17-7-9-19(10-8-17)28(30,31)32)27(42)35-20-15-18-5-3-4-6-21(18)34-16-20/h3-10,15-16,22,24-25,37,40H,2,11-14,33H2,1H3,(H,35,42)(H,36,41)/p+1.

What are the key properties of N'-(2-aminoethyl)-2-(chloroamino)-N'-ethyl-N-[1-hydroxy-3-oxo-3-(quinolin-1-ium-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide?

N'-(2-aminoethyl)-2-(chloroamino)-N'-ethyl-N-[1-hydroxy-3-oxo-3-(quinolin-1-ium-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide has a molecular weight of 610.06 g/mol, XLogP of 2.53, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminoethyl)-2-(chloroamino)-N'-ethyl-N-[1-hydroxy-3-oxo-3-(quinolin-1-ium-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide is sourced from PubChem (CID 123498928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).