2-chloro-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]benzamide

C25H27ClF3N3O5 — CID 137365603

About 2-chloro-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]benzamide

2-chloro-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]benzamide (PubChem CID 137365603) has the molecular formula C25H27ClF3N3O5 and a molecular weight of 541.95 g/mol. Its IUPAC name is 2-chloro-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]benzamide.

Molecular Properties

• Compound Name: 2-chloro-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]benzamide
• PubChem CID: 137365603
• Molecular Formula: C25H27ClF3N3O5
• Molecular Weight: 541.95 g/mol
• Exact Mass: 541.16
• IUPAC Name: 2-chloro-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]benzamide
• SMILES: COc1ccc(C(NC(=O)C(C)NC(=O)c2ccccc2Cl)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C25H27ClF3N3O5/c1-13(2)19(21(33)25(27,28)29)31-24(36)20(15-9-11-16(37-4)12-10-15)32-22(34)14(3)30-23(35)17-7-5-6-8-18(17)26/h5-14,19-20H,1-4H3,(H,30,35)(H,31,36)(H,32,34)
• InChIKey: HAILZHAXIWTIJY-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.95
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-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]benzamide?

The IUPAC name of 2-chloro-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]benzamide (CID 137365603) is 2-chloro-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]benzamide.

What is the SMILES notation for 2-chloro-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]benzamide?

The canonical SMILES for 2-chloro-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]benzamide is COc1ccc(C(NC(=O)C(C)NC(=O)c2ccccc2Cl)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1.

What is the InChIKey of 2-chloro-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]benzamide?

The InChIKey is HAILZHAXIWTIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N3O5/c1-13(2)19(21(33)25(27,28)29)31-24(36)20(15-9-11-16(37-4)12-10-15)32-22(34)14(3)30-23(35)17-7-5-6-8-18(17)26/h5-14,19-20H,1-4H3,(H,30,35)(H,31,36)(H,32,34).

What are the key properties of 2-chloro-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]benzamide?

2-chloro-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]benzamide has a molecular weight of 541.95 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-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]benzamide is sourced from PubChem (CID 137365603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).