2-chloro-N-methyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide

C31H39ClF3N3O4 — CID 137355434

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

2-chloro-N-methyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide (PubChem CID 137355434) has the molecular formula C31H39ClF3N3O4 and a molecular weight of 610.12 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-methyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
• PubChem CID: 137355434
• Molecular Formula: C31H39ClF3N3O4
• Molecular Weight: 610.12 g/mol
• Exact Mass: 609.26
• IUPAC Name: 2-chloro-N-methyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
• SMILES: CNC(=O)c1ccc(N2CCC(CC3CCN(C(=O)C(O)(c4cccc(OC(C)C)c4)C(F)(F)F)CC3)CC2)cc1Cl
• InChI: InChI=1S/C31H39ClF3N3O4/c1-20(2)42-25-6-4-5-23(18-25)30(41,31(33,34)35)29(40)38-15-11-22(12-16-38)17-21-9-13-37(14-10-21)24-7-8-26(27(32)19-24)28(39)36-3/h4-8,18-22,41H,9-17H2,1-3H3,(H,36,39)
• InChIKey: JEPAJFMOAPRUTP-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.12
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-methyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide (CID 137355434) is 2-chloro-N-methyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide.

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

The canonical SMILES for 2-chloro-N-methyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide is CNC(=O)c1ccc(N2CCC(CC3CCN(C(=O)C(O)(c4cccc(OC(C)C)c4)C(F)(F)F)CC3)CC2)cc1Cl.

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

The InChIKey is JEPAJFMOAPRUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClF3N3O4/c1-20(2)42-25-6-4-5-23(18-25)30(41,31(33,34)35)29(40)38-15-11-22(12-16-38)17-21-9-13-37(14-10-21)24-7-8-26(27(32)19-24)28(39)36-3/h4-8,18-22,41H,9-17H2,1-3H3,(H,36,39).

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

2-chloro-N-methyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide has a molecular weight of 610.12 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-methyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 137355434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).