3,3,3-trifluoro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)phenyl]propanamide

C28H28F9N3O5 — CID 137365713

About 3,3,3-trifluoro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)phenyl]propanamide

3,3,3-trifluoro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 137365713) has the molecular formula C28H28F9N3O5 and a molecular weight of 657.53 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 137365713
• Molecular Formula: C28H28F9N3O5
• Molecular Weight: 657.53 g/mol
• Exact Mass: 657.19
• IUPAC Name: 3,3,3-trifluoro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)phenyl]propanamide
• SMILES: COc1ccc(C(NC(=O)C(C)NC(=O)C(c2cccc(C(F)(F)F)c2)C(F)(F)F)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C28H28F9N3O5/c1-13(2)20(22(41)28(35,36)37)39-25(44)21(15-8-10-18(45-4)11-9-15)40-23(42)14(3)38-24(43)19(27(32,33)34)16-6-5-7-17(12-16)26(29,30)31/h5-14,19-21H,1-4H3,(H,38,43)(H,39,44)(H,40,42)
• InChIKey: YTZBBEWWHXPFRC-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.53
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of 3,3,3-trifluoro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)phenyl]propanamide (CID 137365713) is 3,3,3-trifluoro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for 3,3,3-trifluoro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for 3,3,3-trifluoro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)phenyl]propanamide is COc1ccc(C(NC(=O)C(C)NC(=O)C(c2cccc(C(F)(F)F)c2)C(F)(F)F)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1.

What is the InChIKey of 3,3,3-trifluoro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)phenyl]propanamide?

The InChIKey is YTZBBEWWHXPFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F9N3O5/c1-13(2)20(22(41)28(35,36)37)39-25(44)21(15-8-10-18(45-4)11-9-15)40-23(42)14(3)38-24(43)19(27(32,33)34)16-6-5-7-17(12-16)26(29,30)31/h5-14,19-21H,1-4H3,(H,38,43)(H,39,44)(H,40,42).

What are the key properties of 3,3,3-trifluoro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)phenyl]propanamide?

3,3,3-trifluoro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 657.53 g/mol, XLogP of 4.99, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 137365713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).