2-chloro-N,N-dimethyl-4-[3-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxybenzamide

C28H32ClF3N2O4 — CID 134427271

About 2-chloro-N,N-dimethyl-4-[3-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxybenzamide

2-chloro-N,N-dimethyl-4-[3-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxybenzamide (PubChem CID 134427271) has the molecular formula C28H32ClF3N2O4 and a molecular weight of 553.02 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[3-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxybenzamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-4-[3-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxybenzamide
• PubChem CID: 134427271
• Molecular Formula: C28H32ClF3N2O4
• Molecular Weight: 553.02 g/mol
• Exact Mass: 552.20
• IUPAC Name: 2-chloro-N,N-dimethyl-4-[3-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxybenzamide
• SMILES: CN(C)C(=O)c1ccc(OC2CC(CC3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)C2)cc1Cl
• InChI: InChI=1S/C28H32ClF3N2O4/c1-33(2)25(35)23-9-8-21(17-24(23)29)38-22-15-19(16-22)14-18-10-12-34(13-11-18)26(36)27(37,28(30,31)32)20-6-4-3-5-7-20/h3-9,17-19,22,37H,10-16H2,1-2H3/t19?,22?,27-/m1/s1
• InChIKey: OCDUOVRNMJCCFE-XTMOMDIJSA-N
• XLogP: 5.28
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.02
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[3-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxybenzamide?

The IUPAC name of 2-chloro-N,N-dimethyl-4-[3-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxybenzamide (CID 134427271) is 2-chloro-N,N-dimethyl-4-[3-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxybenzamide.

What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[3-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxybenzamide?

The canonical SMILES for 2-chloro-N,N-dimethyl-4-[3-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxybenzamide is CN(C)C(=O)c1ccc(OC2CC(CC3CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)C2)cc1Cl.

What is the InChIKey of 2-chloro-N,N-dimethyl-4-[3-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxybenzamide?

The InChIKey is OCDUOVRNMJCCFE-XTMOMDIJSA-N. The full InChI is InChI=1S/C28H32ClF3N2O4/c1-33(2)25(35)23-9-8-21(17-24(23)29)38-22-15-19(16-22)14-18-10-12-34(13-11-18)26(36)27(37,28(30,31)32)20-6-4-3-5-7-20/h3-9,17-19,22,37H,10-16H2,1-2H3/t19?,22?,27-/m1/s1.

What are the key properties of 2-chloro-N,N-dimethyl-4-[3-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxybenzamide?

2-chloro-N,N-dimethyl-4-[3-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxybenzamide has a molecular weight of 553.02 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-4-[3-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]cyclobutyl]oxybenzamide is sourced from PubChem (CID 134427271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).