N-[[3-[difluoromethyl-[(E)-prop-1-enyl]amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;ethane

C26H31F5N2O3 — CID 168904564

About N-[[3-[difluoromethyl-[(E)-prop-1-enyl]amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;ethane

N-[[3-[difluoromethyl-[(E)-prop-1-enyl]amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;ethane (PubChem CID 168904564) has the molecular formula C26H31F5N2O3 and a molecular weight of 514.54 g/mol. Its IUPAC name is N-[[3-[difluoromethyl-[(E)-prop-1-enyl]amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;ethane.

Molecular Properties

• Compound Name: N-[[3-[difluoromethyl-[(E)-prop-1-enyl]amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;ethane
• PubChem CID: 168904564
• Molecular Formula: C26H31F5N2O3
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.23
• IUPAC Name: N-[[3-[difluoromethyl-[(E)-prop-1-enyl]amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;ethane
• SMILES: C=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c(C)c(N(/C=C/C)C(F)F)c1CCO.CC
• InChI: InChI=1S/C24H25F5N2O3.C2H6/c1-4-11-31(23(25)26)22-15(3)20(16-6-8-18(9-7-16)34-24(27,28)29)13-17(19(22)10-12-32)14-30-21(33)5-2;1-2/h4-9,11,13,23,32H,2,10,12,14H2,1,3H3,(H,30,33);1-2H3/b11-4+
• InChIKey: SWDYGQOZKJNHMW-SODSUQDMSA-N
• XLogP: 6.49
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[3-[difluoromethyl-[(E)-prop-1-enyl]amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;ethane (CID 168904564) is N-[[3-[difluoromethyl-[(E)-prop-1-enyl]amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;ethane.

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

The canonical SMILES for N-[[3-[difluoromethyl-[(E)-prop-1-enyl]amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;ethane is C=CC(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)c(C)c(N(/C=C/C)C(F)F)c1CCO.CC.

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

The InChIKey is SWDYGQOZKJNHMW-SODSUQDMSA-N. The full InChI is InChI=1S/C24H25F5N2O3.C2H6/c1-4-11-31(23(25)26)22-15(3)20(16-6-8-18(9-7-16)34-24(27,28)29)13-17(19(22)10-12-32)14-30-21(33)5-2;1-2/h4-9,11,13,23,32H,2,10,12,14H2,1,3H3,(H,30,33);1-2H3/b11-4+;.

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

N-[[3-[difluoromethyl-[(E)-prop-1-enyl]amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;ethane has a molecular weight of 514.54 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[difluoromethyl-[(E)-prop-1-enyl]amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;ethane is sourced from PubChem (CID 168904564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).