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

C29H35ClF3N3O4 — CID 146316200

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

2-chloro-N,N-dimethyl-4-[4-[[3-[[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]methyl]piperidin-1-yl]benzamide (PubChem CID 146316200) has the molecular formula C29H35ClF3N3O4 and a molecular weight of 582.06 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[4-[[3-[[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-4-[4-[[3-[[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]methyl]piperidin-1-yl]benzamide
• PubChem CID: 146316200
• Molecular Formula: C29H35ClF3N3O4
• Molecular Weight: 582.06 g/mol
• Exact Mass: 581.23
• IUPAC Name: 2-chloro-N,N-dimethyl-4-[4-[[3-[[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]methyl]piperidin-1-yl]benzamide
• SMILES: COc1cccc(C(O)(C(=O)NC2CC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)c4)CC3)C2)C(F)(F)F)c1
• InChI: InChI=1S/C29H35ClF3N3O4/c1-35(2)26(37)24-8-7-22(17-25(24)30)36-11-9-18(10-12-36)13-19-14-21(15-19)34-27(38)28(39,29(31,32)33)20-5-4-6-23(16-20)40-3/h4-8,16-19,21,39H,9-15H2,1-3H3,(H,34,38)
• InChIKey: HNMUQNXQTAWIRA-UHFFFAOYSA-N
• XLogP: 5.00
• 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	5.00
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-[4-[[3-[[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]methyl]piperidin-1-yl]benzamide?

The IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[[3-[[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]methyl]piperidin-1-yl]benzamide (CID 146316200) is 2-chloro-N,N-dimethyl-4-[4-[[3-[[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]methyl]piperidin-1-yl]benzamide.

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

The canonical SMILES for 2-chloro-N,N-dimethyl-4-[4-[[3-[[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]methyl]piperidin-1-yl]benzamide is COc1cccc(C(O)(C(=O)NC2CC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)c4)CC3)C2)C(F)(F)F)c1.

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

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

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

2-chloro-N,N-dimethyl-4-[4-[[3-[[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]methyl]piperidin-1-yl]benzamide has a molecular weight of 582.06 g/mol, XLogP of 5.00, 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-[4-[[3-[[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 146316200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).