5-chloro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]thiophene-2-carboxamide

C27H33ClF3N3O6S — CID 137365919

About 5-chloro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-chloro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 137365919) has the molecular formula C27H33ClF3N3O6S and a molecular weight of 620.09 g/mol. Its IUPAC name is 5-chloro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 137365919
• Molecular Formula: C27H33ClF3N3O6S
• Molecular Weight: 620.09 g/mol
• Exact Mass: 619.17
• IUPAC Name: 5-chloro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: COc1ccc(C(NC(=O)C(COC(C)(C)C)NC(=O)c2ccc(Cl)s2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C27H33ClF3N3O6S/c1-14(2)20(22(35)27(29,30)31)33-25(38)21(15-7-9-16(39-6)10-8-15)34-23(36)17(13-40-26(3,4)5)32-24(37)18-11-12-19(28)41-18/h7-12,14,17,20-21H,13H2,1-6H3,(H,32,37)(H,33,38)(H,34,36)
• InChIKey: XSHLCXGOXMHIOK-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.09
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 137365919) is 5-chloro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]thiophene-2-carboxamide is COc1ccc(C(NC(=O)C(COC(C)(C)C)NC(=O)c2ccc(Cl)s2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1.

What is the InChIKey of 5-chloro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]thiophene-2-carboxamide?

The InChIKey is XSHLCXGOXMHIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF3N3O6S/c1-14(2)20(22(35)27(29,30)31)33-25(38)21(15-7-9-16(39-6)10-8-15)34-23(36)17(13-40-26(3,4)5)32-24(37)18-11-12-19(28)41-18/h7-12,14,17,20-21H,13H2,1-6H3,(H,32,37)(H,33,38)(H,34,36).

What are the key properties of 5-chloro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]thiophene-2-carboxamide?

5-chloro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 620.09 g/mol, XLogP of 4.45, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 137365919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).