N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(5-formyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]propanamide

C25H18ClF3N4O3 — CID 58674620

About N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(5-formyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]propanamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(5-formyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]propanamide (PubChem CID 58674620) has the molecular formula C25H18ClF3N4O3 and a molecular weight of 514.89 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(5-formyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(5-formyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]propanamide
• PubChem CID: 58674620
• Molecular Formula: C25H18ClF3N4O3
• Molecular Weight: 514.89 g/mol
• Exact Mass: 514.10
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(5-formyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]propanamide
• SMILES: O=Cc1cnc(-c2cc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccn2)[nH]1
• InChI: InChI=1S/C25H18ClF3N4O3/c26-21-6-5-16(11-20(21)25(27,28)29)32-23(35)7-4-15-2-1-3-18(10-15)36-19-8-9-30-22(12-19)24-31-13-17(14-34)33-24/h1-3,5-6,8-14H,4,7H2,(H,31,33)(H,32,35)
• InChIKey: NWERTFUSBUEWCS-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.89
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(5-formyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]propanamide?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(5-formyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]propanamide (CID 58674620) is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(5-formyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]propanamide.

What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(5-formyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]propanamide?

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(5-formyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]propanamide is O=Cc1cnc(-c2cc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccn2)[nH]1.

What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(5-formyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]propanamide?

The InChIKey is NWERTFUSBUEWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N4O3/c26-21-6-5-16(11-20(21)25(27,28)29)32-23(35)7-4-15-2-1-3-18(10-15)36-19-8-9-30-22(12-19)24-31-13-17(14-34)33-24/h1-3,5-6,8-14H,4,7H2,(H,31,33)(H,32,35).

What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(5-formyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]propanamide?

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(5-formyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]propanamide has a molecular weight of 514.89 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(5-formyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]propanamide is sourced from PubChem (CID 58674620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).