2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]azetidin-3-yl]methyl]piperidin-1-yl]benzamide

C28H32ClF4N3O4 — CID 129197219

About 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]azetidin-3-yl]methyl]piperidin-1-yl]benzamide

2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]azetidin-3-yl]methyl]piperidin-1-yl]benzamide (PubChem CID 129197219) has the molecular formula C28H32ClF4N3O4 and a molecular weight of 586.03 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]azetidin-3-yl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]azetidin-3-yl]methyl]piperidin-1-yl]benzamide
• PubChem CID: 129197219
• Molecular Formula: C28H32ClF4N3O4
• Molecular Weight: 586.03 g/mol
• Exact Mass: 585.20
• IUPAC Name: 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]azetidin-3-yl]methyl]piperidin-1-yl]benzamide
• SMILES: COc1cc(F)cc([C@@](O)(C(=O)N2CC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)c4)CC3)C2)C(F)(F)F)c1
• InChI: InChI=1S/C28H32ClF4N3O4/c1-34(2)25(37)23-5-4-21(14-24(23)29)35-8-6-17(7-9-35)10-18-15-36(16-18)26(38)27(39,28(31,32)33)19-11-20(30)13-22(12-19)40-3/h4-5,11-14,17-18,39H,6-10,15-16H2,1-3H3/t27-/m1/s1
• InChIKey: WEFJUKFTBVSMGC-HHHXNRCGSA-N
• XLogP: 4.70
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.03
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]azetidin-3-yl]methyl]piperidin-1-yl]benzamide?

The IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]azetidin-3-yl]methyl]piperidin-1-yl]benzamide (CID 129197219) is 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]azetidin-3-yl]methyl]piperidin-1-yl]benzamide.

What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]azetidin-3-yl]methyl]piperidin-1-yl]benzamide?

The canonical SMILES for 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]azetidin-3-yl]methyl]piperidin-1-yl]benzamide is COc1cc(F)cc([C@@](O)(C(=O)N2CC(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-[[1-[(2R)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]azetidin-3-yl]methyl]piperidin-1-yl]benzamide?

The InChIKey is WEFJUKFTBVSMGC-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H32ClF4N3O4/c1-34(2)25(37)23-5-4-21(14-24(23)29)35-8-6-17(7-9-35)10-18-15-36(16-18)26(38)27(39,28(31,32)33)19-11-20(30)13-22(12-19)40-3/h4-5,11-14,17-18,39H,6-10,15-16H2,1-3H3/t27-/m1/s1.

What are the key properties of 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]azetidin-3-yl]methyl]piperidin-1-yl]benzamide?

2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]azetidin-3-yl]methyl]piperidin-1-yl]benzamide has a molecular weight of 586.03 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]azetidin-3-yl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 129197219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).