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

C30H38ClF3N2O5 — CID 134427382

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

2-chloro-N,N-dimethyl-4-[2-methyl-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentoxy]benzamide (PubChem CID 134427382) has the molecular formula C30H38ClF3N2O5 and a molecular weight of 599.09 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[2-methyl-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentoxy]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-4-[2-methyl-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentoxy]benzamide
• PubChem CID: 134427382
• Molecular Formula: C30H38ClF3N2O5
• Molecular Weight: 599.09 g/mol
• Exact Mass: 598.24
• IUPAC Name: 2-chloro-N,N-dimethyl-4-[2-methyl-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentoxy]benzamide
• SMILES: COc1cccc(C(O)(C(=O)N2CCC(C(C)CC(C)COc3ccc(C(=O)N(C)C)c(Cl)c3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C30H38ClF3N2O5/c1-19(18-41-24-9-10-25(26(31)17-24)27(37)35(3)4)15-20(2)21-11-13-36(14-12-21)28(38)29(39,30(32,33)34)22-7-6-8-23(16-22)40-5/h6-10,16-17,19-21,39H,11-15,18H2,1-5H3
• InChIKey: JIHUYXRIYBXZHT-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.09
LogP ≤ 5	5.78
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-[2-methyl-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentoxy]benzamide?

The IUPAC name of 2-chloro-N,N-dimethyl-4-[2-methyl-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentoxy]benzamide (CID 134427382) is 2-chloro-N,N-dimethyl-4-[2-methyl-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentoxy]benzamide.

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

The canonical SMILES for 2-chloro-N,N-dimethyl-4-[2-methyl-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentoxy]benzamide is COc1cccc(C(O)(C(=O)N2CCC(C(C)CC(C)COc3ccc(C(=O)N(C)C)c(Cl)c3)CC2)C(F)(F)F)c1.

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

The InChIKey is JIHUYXRIYBXZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClF3N2O5/c1-19(18-41-24-9-10-25(26(31)17-24)27(37)35(3)4)15-20(2)21-11-13-36(14-12-21)28(38)29(39,30(32,33)34)22-7-6-8-23(16-22)40-5/h6-10,16-17,19-21,39H,11-15,18H2,1-5H3.

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

2-chloro-N,N-dimethyl-4-[2-methyl-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentoxy]benzamide has a molecular weight of 599.09 g/mol, XLogP of 5.78, 10 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-[2-methyl-4-[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pentoxy]benzamide is sourced from PubChem (CID 134427382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).