4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

C23H18ClF4N3O3 — CID 58674628

About 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 58674628) has the molecular formula C23H18ClF4N3O3 and a molecular weight of 495.86 g/mol. Its IUPAC name is 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 58674628
• Molecular Formula: C23H18ClF4N3O3
• Molecular Weight: 495.86 g/mol
• Exact Mass: 495.10
• IUPAC Name: 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2ccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1
• InChI: InChI=1S/C23H18ClF4N3O3/c1-29-22(33)20-12-16(8-9-30-20)34-15-5-2-13(19(25)11-15)3-7-21(32)31-14-4-6-18(24)17(10-14)23(26,27)28/h2,4-6,8-12H,3,7H2,1H3,(H,29,33)(H,31,32)
• InChIKey: VFVGOKNSRCXVHA-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.86
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (CID 58674628) is 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.

What is the InChIKey of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?

The InChIKey is VFVGOKNSRCXVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N3O3/c1-29-22(33)20-12-16(8-9-30-20)34-15-5-2-13(19(25)11-15)3-7-21(32)31-14-4-6-18(24)17(10-14)23(26,27)28/h2,4-6,8-12H,3,7H2,1H3,(H,29,33)(H,31,32).

What are the key properties of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?

4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 495.86 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 58674628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).