2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide

C21H20ClF5N2O5 — CID 155303042

About 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide (PubChem CID 155303042) has the molecular formula C21H20ClF5N2O5 and a molecular weight of 510.84 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide
• PubChem CID: 155303042
• Molecular Formula: C21H20ClF5N2O5
• Molecular Weight: 510.84 g/mol
• Exact Mass: 510.10
• IUPAC Name: 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NCC[C@H](O)CNC(=O)COc1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C21H20ClF5N2O5/c22-16-3-1-14(8-18(16)24)34-10-19(31)28-6-5-12(30)9-29-20(32)11-33-13-2-4-17(23)15(7-13)21(25,26)27/h1-4,7-8,12,30H,5-6,9-11H2,(H,28,31)(H,29,32)/t12-/m0/s1
• InChIKey: PECFVLQNYZQRHO-LBPRGKRZSA-N
• XLogP: 3.08
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.84
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide?

The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide (CID 155303042) is 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide.

What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide?

The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NCC[C@H](O)CNC(=O)COc1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide?

The InChIKey is PECFVLQNYZQRHO-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20ClF5N2O5/c22-16-3-1-14(8-18(16)24)34-10-19(31)28-6-5-12(30)9-29-20(32)11-33-13-2-4-17(23)15(7-13)21(25,26)27/h1-4,7-8,12,30H,5-6,9-11H2,(H,28,31)(H,29,32)/t12-/m0/s1.

What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide?

2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide has a molecular weight of 510.84 g/mol, XLogP of 3.08, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide is sourced from PubChem (CID 155303042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).