(E)-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C30H33F3N4O2 — CID 90423002

About (E)-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 90423002) has the molecular formula C30H33F3N4O2 and a molecular weight of 538.61 g/mol. Its IUPAC name is (E)-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 90423002
• Molecular Formula: C30H33F3N4O2
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.26
• IUPAC Name: (E)-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: Cc1cc(Nc2ccc(CN(CCCN3CCOCC3)C(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2)ccn1
• InChI: InChI=1S/C30H33F3N4O2/c1-23-21-28(13-14-34-23)35-27-10-5-25(6-11-27)22-37(16-2-15-36-17-19-39-20-18-36)29(38)12-7-24-3-8-26(9-4-24)30(31,32)33/h3-14,21H,2,15-20,22H2,1H3,(H,34,35)/b12-7+
• InChIKey: NZIJMURZMNPTLR-KPKJPENVSA-N
• XLogP: 5.92
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
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 (E)-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 90423002) is (E)-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is Cc1cc(Nc2ccc(CN(CCCN3CCOCC3)C(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2)ccn1.

What is the InChIKey of (E)-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is NZIJMURZMNPTLR-KPKJPENVSA-N. The full InChI is InChI=1S/C30H33F3N4O2/c1-23-21-28(13-14-34-23)35-27-10-5-25(6-11-27)22-37(16-2-15-36-17-19-39-20-18-36)29(38)12-7-24-3-8-26(9-4-24)30(31,32)33/h3-14,21H,2,15-20,22H2,1H3,(H,34,35)/b12-7+.

What are the key properties of (E)-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 538.61 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 90423002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).