N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-[3-(hydroxymethyl)azetidin-1-yl]ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C22H21ClF5N3O3 — CID 167594399

About N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-[3-(hydroxymethyl)azetidin-1-yl]ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-[3-(hydroxymethyl)azetidin-1-yl]ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 167594399) has the molecular formula C22H21ClF5N3O3 and a molecular weight of 505.87 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-[3-(hydroxymethyl)azetidin-1-yl]ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-[3-(hydroxymethyl)azetidin-1-yl]ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 167594399
• Molecular Formula: C22H21ClF5N3O3
• Molecular Weight: 505.87 g/mol
• Exact Mass: 505.12
• IUPAC Name: N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-[3-(hydroxymethyl)azetidin-1-yl]ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: C=C(Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F)N1CC(CO)C1
• InChI: InChI=1S/C22H21ClF5N3O3/c1-11(22(26,27)28)34-19-7-18(29-12(2)31-8-13(9-31)10-32)17(25)6-14(19)21(33)30-20-15(23)4-3-5-16(20)24/h3-7,11,13,29,32H,2,8-10H2,1H3,(H,30,33)/t11-/m0/s1
• InChIKey: FPZNTSNHAVYFMM-NSHDSACASA-N
• XLogP: 5.01
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.87
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-[3-(hydroxymethyl)azetidin-1-yl]ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The IUPAC name of N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-[3-(hydroxymethyl)azetidin-1-yl]ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 167594399) is N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-[3-(hydroxymethyl)azetidin-1-yl]ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

What is the SMILES notation for N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-[3-(hydroxymethyl)azetidin-1-yl]ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The canonical SMILES for N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-[3-(hydroxymethyl)azetidin-1-yl]ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is C=C(Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F)N1CC(CO)C1.

What is the InChIKey of N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-[3-(hydroxymethyl)azetidin-1-yl]ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The InChIKey is FPZNTSNHAVYFMM-NSHDSACASA-N. The full InChI is InChI=1S/C22H21ClF5N3O3/c1-11(22(26,27)28)34-19-7-18(29-12(2)31-8-13(9-31)10-32)17(25)6-14(19)21(33)30-20-15(23)4-3-5-16(20)24/h3-7,11,13,29,32H,2,8-10H2,1H3,(H,30,33)/t11-/m0/s1.

What are the key properties of N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-[3-(hydroxymethyl)azetidin-1-yl]ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-[3-(hydroxymethyl)azetidin-1-yl]ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 505.87 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[1-[3-(hydroxymethyl)azetidin-1-yl]ethenylamino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 167594399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).