N-[[2-(2-hydroxyethylamino)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide

C26H32F3N3O3 — CID 168905023

About N-[[2-(2-hydroxyethylamino)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide

N-[[2-(2-hydroxyethylamino)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide (PubChem CID 168905023) has the molecular formula C26H32F3N3O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is N-[[2-(2-hydroxyethylamino)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[2-(2-hydroxyethylamino)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
• PubChem CID: 168905023
• Molecular Formula: C26H32F3N3O3
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.24
• IUPAC Name: N-[[2-(2-hydroxyethylamino)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
• SMILES: C=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c(C)c(N(C)/C=C(\C)CC)c1NCCO
• InChI: InChI=1S/C26H32F3N3O3/c1-6-17(3)16-32(5)25-18(4)22(19-8-10-21(11-9-19)35-26(27,28)29)14-20(15-31-23(34)7-2)24(25)30-12-13-33/h7-11,14,16,30,33H,2,6,12-13,15H2,1,3-5H3,(H,31,34)/b17-16+
• InChIKey: BKLCYCLSYVGPJU-WUKNDPDISA-N
• XLogP: 5.52
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-hydroxyethylamino)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide?

The IUPAC name of N-[[2-(2-hydroxyethylamino)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide (CID 168905023) is N-[[2-(2-hydroxyethylamino)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide.

What is the SMILES notation for N-[[2-(2-hydroxyethylamino)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide?

The canonical SMILES for N-[[2-(2-hydroxyethylamino)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c(C)c(N(C)/C=C(\C)CC)c1NCCO.

What is the InChIKey of N-[[2-(2-hydroxyethylamino)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide?

The InChIKey is BKLCYCLSYVGPJU-WUKNDPDISA-N. The full InChI is InChI=1S/C26H32F3N3O3/c1-6-17(3)16-32(5)25-18(4)22(19-8-10-21(11-9-19)35-26(27,28)29)14-20(15-31-23(34)7-2)24(25)30-12-13-33/h7-11,14,16,30,33H,2,6,12-13,15H2,1,3-5H3,(H,31,34)/b17-16+.

What are the key properties of N-[[2-(2-hydroxyethylamino)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide?

N-[[2-(2-hydroxyethylamino)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide has a molecular weight of 491.55 g/mol, XLogP of 5.52, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(2-hydroxyethylamino)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 168905023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).