2-amino-4-(aminomethyl)-4-methyl-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide

C27H32F3N5O2 — CID 91017667

About 2-amino-4-(aminomethyl)-4-methyl-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide

2-amino-4-(aminomethyl)-4-methyl-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide (PubChem CID 91017667) has the molecular formula C27H32F3N5O2 and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-amino-4-(aminomethyl)-4-methyl-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 2-amino-4-(aminomethyl)-4-methyl-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide
• PubChem CID: 91017667
• Molecular Formula: C27H32F3N5O2
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.25
• IUPAC Name: 2-amino-4-(aminomethyl)-4-methyl-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide
• SMILES: CCC(C)(CN)CC(N)C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C27H32F3N5O2/c1-3-26(2,16-31)14-21(32)24(36)35-23(12-17-8-10-19(11-9-17)27(28,29)30)25(37)34-20-13-18-6-4-5-7-22(18)33-15-20/h4-11,13,15,21,23H,3,12,14,16,31-32H2,1-2H3,(H,34,37)(H,35,36)
• InChIKey: RJGKKRKEKHEHKC-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 123.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(aminomethyl)-4-methyl-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide?

The IUPAC name of 2-amino-4-(aminomethyl)-4-methyl-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide (CID 91017667) is 2-amino-4-(aminomethyl)-4-methyl-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide.

What is the SMILES notation for 2-amino-4-(aminomethyl)-4-methyl-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide?

The canonical SMILES for 2-amino-4-(aminomethyl)-4-methyl-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide is CCC(C)(CN)CC(N)C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.

What is the InChIKey of 2-amino-4-(aminomethyl)-4-methyl-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide?

The InChIKey is RJGKKRKEKHEHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O2/c1-3-26(2,16-31)14-21(32)24(36)35-23(12-17-8-10-19(11-9-17)27(28,29)30)25(37)34-20-13-18-6-4-5-7-22(18)33-15-20/h4-11,13,15,21,23H,3,12,14,16,31-32H2,1-2H3,(H,34,37)(H,35,36).

What are the key properties of 2-amino-4-(aminomethyl)-4-methyl-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide?

2-amino-4-(aminomethyl)-4-methyl-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide has a molecular weight of 515.58 g/mol, XLogP of 4.01, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(aminomethyl)-4-methyl-N-[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]hexanamide is sourced from PubChem (CID 91017667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).