4-[[3-[3-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide

C28H25F3N4O3 — CID 91253174

About 4-[[3-[3-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide

4-[[3-[3-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide (PubChem CID 91253174) has the molecular formula C28H25F3N4O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is 4-[[3-[3-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-[3-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide
• PubChem CID: 91253174
• Molecular Formula: C28H25F3N4O3
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.19
• IUPAC Name: 4-[[3-[3-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide
• SMILES: CN(C)CC#Cc1ccc(NC(=O)C=Cc2cccc(OCc3ccnc(C(N)=O)c3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C28H25F3N4O3/c1-35(2)14-4-6-21-9-10-22(17-24(21)28(29,30)31)34-26(36)11-8-19-5-3-7-23(15-19)38-18-20-12-13-33-25(16-20)27(32)37/h3,5,7-13,15-17H,14,18H2,1-2H3,(H2,32,37)(H,34,36)
• InChIKey: MIYMEENXKNUXSK-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide?

The IUPAC name of 4-[[3-[3-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide (CID 91253174) is 4-[[3-[3-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[[3-[3-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide?

The canonical SMILES for 4-[[3-[3-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide is CN(C)CC#Cc1ccc(NC(=O)C=Cc2cccc(OCc3ccnc(C(N)=O)c3)c2)cc1C(F)(F)F.

What is the InChIKey of 4-[[3-[3-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide?

The InChIKey is MIYMEENXKNUXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O3/c1-35(2)14-4-6-21-9-10-22(17-24(21)28(29,30)31)34-26(36)11-8-19-5-3-7-23(15-19)38-18-20-12-13-33-25(16-20)27(32)37/h3,5,7-13,15-17H,14,18H2,1-2H3,(H2,32,37)(H,34,36).

What are the key properties of 4-[[3-[3-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide?

4-[[3-[3-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide has a molecular weight of 522.53 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[3-[4-[3-(dimethylamino)prop-1-ynyl]-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 91253174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).