2-chloro-N,N-dimethyl-4-[[3-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]amino]benzamide

C29H35ClF3N3O4 — CID 134442388

About 2-chloro-N,N-dimethyl-4-[[3-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]amino]benzamide

2-chloro-N,N-dimethyl-4-[[3-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]amino]benzamide (PubChem CID 134442388) has the molecular formula C29H35ClF3N3O4 and a molecular weight of 582.06 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[[3-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-4-[[3-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]amino]benzamide
• PubChem CID: 134442388
• Molecular Formula: C29H35ClF3N3O4
• Molecular Weight: 582.06 g/mol
• Exact Mass: 581.23
• IUPAC Name: 2-chloro-N,N-dimethyl-4-[[3-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]amino]benzamide
• SMILES: COc1cccc(C(O)(C(=O)N2CCC(CC3CC(Nc4ccc(C(=O)N(C)C)c(Cl)c4)C3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C29H35ClF3N3O4/c1-35(2)26(37)24-8-7-21(17-25(24)30)34-22-14-19(15-22)13-18-9-11-36(12-10-18)27(38)28(39,29(31,32)33)20-5-4-6-23(16-20)40-3/h4-8,16-19,22,34,39H,9-15H2,1-3H3
• InChIKey: XNUNYHCTUMZTHK-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.06
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[[3-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]amino]benzamide?

The IUPAC name of 2-chloro-N,N-dimethyl-4-[[3-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]amino]benzamide (CID 134442388) is 2-chloro-N,N-dimethyl-4-[[3-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]amino]benzamide.

What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[[3-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]amino]benzamide?

The canonical SMILES for 2-chloro-N,N-dimethyl-4-[[3-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]amino]benzamide is COc1cccc(C(O)(C(=O)N2CCC(CC3CC(Nc4ccc(C(=O)N(C)C)c(Cl)c4)C3)CC2)C(F)(F)F)c1.

What is the InChIKey of 2-chloro-N,N-dimethyl-4-[[3-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]amino]benzamide?

The InChIKey is XNUNYHCTUMZTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClF3N3O4/c1-35(2)26(37)24-8-7-21(17-25(24)30)34-22-14-19(15-22)13-18-9-11-36(12-10-18)27(38)28(39,29(31,32)33)20-5-4-6-23(16-20)40-3/h4-8,16-19,22,34,39H,9-15H2,1-3H3.

What are the key properties of 2-chloro-N,N-dimethyl-4-[[3-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]amino]benzamide?

2-chloro-N,N-dimethyl-4-[[3-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]amino]benzamide has a molecular weight of 582.06 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-4-[[3-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]cyclobutyl]amino]benzamide is sourced from PubChem (CID 134442388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).