acetic acid;N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)benzamide

C29H33F4N3O8 — CID 142146180

About acetic acid;N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)benzamide

acetic acid;N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)benzamide (PubChem CID 142146180) has the molecular formula C29H33F4N3O8 and a molecular weight of 627.59 g/mol. Its IUPAC name is acetic acid;N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: acetic acid;N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)benzamide
• PubChem CID: 142146180
• Molecular Formula: C29H33F4N3O8
• Molecular Weight: 627.59 g/mol
• Exact Mass: 627.22
• IUPAC Name: acetic acid;N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)benzamide
• SMILES: CC(=O)O.COc1ccc(C(C)=O)cc1CC(=O)NC(C(=O)NCC(=O)CNC(=O)c1c(F)cccc1C(F)(F)F)C(C)C
• InChI: InChI=1S/C27H29F4N3O6.C2H4O2/c1-14(2)24(34-22(37)11-17-10-16(15(3)35)8-9-21(17)40-4)26(39)33-13-18(36)12-32-25(38)23-19(27(29,30)31)6-5-7-20(23)28;1-2(3)4/h5-10,14,24H,11-13H2,1-4H3,(H,32,38)(H,33,39)(H,34,37);1H3,(H,3,4)
• InChIKey: FARMPWDNOOHANI-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 167.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.59
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)benzamide?

The IUPAC name of acetic acid;N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)benzamide (CID 142146180) is acetic acid;N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)benzamide.

What is the SMILES notation for acetic acid;N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)benzamide?

The canonical SMILES for acetic acid;N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)benzamide is CC(=O)O.COc1ccc(C(C)=O)cc1CC(=O)NC(C(=O)NCC(=O)CNC(=O)c1c(F)cccc1C(F)(F)F)C(C)C.

What is the InChIKey of acetic acid;N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)benzamide?

The InChIKey is FARMPWDNOOHANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N3O6.C2H4O2/c1-14(2)24(34-22(37)11-17-10-16(15(3)35)8-9-21(17)40-4)26(39)33-13-18(36)12-32-25(38)23-19(27(29,30)31)6-5-7-20(23)28;1-2(3)4/h5-10,14,24H,11-13H2,1-4H3,(H,32,38)(H,33,39)(H,34,37);1H3,(H,3,4).

What are the key properties of acetic acid;N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)benzamide?

acetic acid;N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)benzamide has a molecular weight of 627.59 g/mol, XLogP of 2.95, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-2-fluoro-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 142146180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).