4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide

C30H30ClF3N4O3 — CID 143262892

About 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide

4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide (PubChem CID 143262892) has the molecular formula C30H30ClF3N4O3 and a molecular weight of 587.04 g/mol. Its IUPAC name is 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide
• PubChem CID: 143262892
• Molecular Formula: C30H30ClF3N4O3
• Molecular Weight: 587.04 g/mol
• Exact Mass: 586.20
• IUPAC Name: 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide
• SMILES: O=C(/C=C/c1cccc(Oc2ccnc(C(=O)NCCCN3CCCCC3)c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C30H30ClF3N4O3/c31-26-10-9-22(19-25(26)30(32,33)34)37-28(39)11-8-21-6-4-7-23(18-21)41-24-12-14-35-27(20-24)29(40)36-13-5-17-38-15-2-1-3-16-38/h4,6-12,14,18-20H,1-3,5,13,15-17H2,(H,36,40)(H,37,39)/b11-8+
• InChIKey: FXOJRGYRHFWMHN-DHZHZOJOSA-N
• XLogP: 6.80
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.04
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide?

The IUPAC name of 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide (CID 143262892) is 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide.

What is the SMILES notation for 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide?

The canonical SMILES for 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide is O=C(/C=C/c1cccc(Oc2ccnc(C(=O)NCCCN3CCCCC3)c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide?

The InChIKey is FXOJRGYRHFWMHN-DHZHZOJOSA-N. The full InChI is InChI=1S/C30H30ClF3N4O3/c31-26-10-9-22(19-25(26)30(32,33)34)37-28(39)11-8-21-6-4-7-23(18-21)41-24-12-14-35-27(20-24)29(40)36-13-5-17-38-15-2-1-3-16-38/h4,6-12,14,18-20H,1-3,5,13,15-17H2,(H,36,40)(H,37,39)/b11-8+.

What are the key properties of 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide?

4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide has a molecular weight of 587.04 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(E)-3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide is sourced from PubChem (CID 143262892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).