(2S)-2-[4-chloro-3-(fluoromethyl)phenoxy]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide

C22H17ClFN3O3 — CID 122543981

About (2S)-2-[4-chloro-3-(fluoromethyl)phenoxy]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide

(2S)-2-[4-chloro-3-(fluoromethyl)phenoxy]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide (PubChem CID 122543981) has the molecular formula C22H17ClFN3O3 and a molecular weight of 425.85 g/mol. Its IUPAC name is (2S)-2-[4-chloro-3-(fluoromethyl)phenoxy]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-chloro-3-(fluoromethyl)phenoxy]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide
• PubChem CID: 122543981
• Molecular Formula: C22H17ClFN3O3
• Molecular Weight: 425.85 g/mol
• Exact Mass: 425.09
• IUPAC Name: (2S)-2-[4-chloro-3-(fluoromethyl)phenoxy]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide
• SMILES: C[C@H](Oc1ccc(Cl)c(CF)c1)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
• InChI: InChI=1S/C22H17ClFN3O3/c1-13(29-17-3-4-18(23)15(10-17)12-24)21(28)26-16-2-5-20-19(11-16)27-22(30-20)14-6-8-25-9-7-14/h2-11,13H,12H2,1H3,(H,26,28)/t13-/m0/s1
• InChIKey: CIALZEKFUHKFBT-ZDUSSCGKSA-N
• XLogP: 5.42
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.85
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-3-(fluoromethyl)phenoxy]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide?

The IUPAC name of (2S)-2-[4-chloro-3-(fluoromethyl)phenoxy]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide (CID 122543981) is (2S)-2-[4-chloro-3-(fluoromethyl)phenoxy]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide.

What is the SMILES notation for (2S)-2-[4-chloro-3-(fluoromethyl)phenoxy]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide?

The canonical SMILES for (2S)-2-[4-chloro-3-(fluoromethyl)phenoxy]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide is C[C@H](Oc1ccc(Cl)c(CF)c1)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1.

What is the InChIKey of (2S)-2-[4-chloro-3-(fluoromethyl)phenoxy]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide?

The InChIKey is CIALZEKFUHKFBT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17ClFN3O3/c1-13(29-17-3-4-18(23)15(10-17)12-24)21(28)26-16-2-5-20-19(11-16)27-22(30-20)14-6-8-25-9-7-14/h2-11,13H,12H2,1H3,(H,26,28)/t13-/m0/s1.

What are the key properties of (2S)-2-[4-chloro-3-(fluoromethyl)phenoxy]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide?

(2S)-2-[4-chloro-3-(fluoromethyl)phenoxy]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide has a molecular weight of 425.85 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-chloro-3-(fluoromethyl)phenoxy]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide is sourced from PubChem (CID 122543981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).