N'-(2-aminoethyl)-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide

C28H31F3N5O3+ — CID 136504576

About N'-(2-aminoethyl)-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide

N'-(2-aminoethyl)-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide (PubChem CID 136504576) has the molecular formula C28H31F3N5O3+ and a molecular weight of 542.58 g/mol. Its IUPAC name is N'-(2-aminoethyl)-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide.

Molecular Properties

• Compound Name: N'-(2-aminoethyl)-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide
• PubChem CID: 136504576
• Molecular Formula: C28H31F3N5O3+
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.24
• IUPAC Name: N'-(2-aminoethyl)-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide
• SMILES: [CH2+]CCN(CCN)C(=O)CCC(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C28H30F3N5O3/c1-2-14-36(15-13-32)26(38)12-11-25(37)35-24(16-19-7-9-21(10-8-19)28(29,30)31)27(39)34-22-17-20-5-3-4-6-23(20)33-18-22/h3-10,17-18,24H,1-2,11-16,32H2,(H-,34,35,37,39)/p+1
• InChIKey: LBKLVBGTNIEGDN-UHFFFAOYSA-O
• XLogP: 3.71
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N'-(2-aminoethyl)-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide (CID 136504576) is N'-(2-aminoethyl)-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide.

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

The canonical SMILES for N'-(2-aminoethyl)-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide is [CH2+]CCN(CCN)C(=O)CCC(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.

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

The InChIKey is LBKLVBGTNIEGDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30F3N5O3/c1-2-14-36(15-13-32)26(38)12-11-25(37)35-24(16-19-7-9-21(10-8-19)28(29,30)31)27(39)34-22-17-20-5-3-4-6-23(20)33-18-22/h3-10,17-18,24H,1-2,11-16,32H2,(H-,34,35,37,39)/p+1.

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

N'-(2-aminoethyl)-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide has a molecular weight of 542.58 g/mol, XLogP of 3.71, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminoethyl)-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide is sourced from PubChem (CID 136504576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).