2-chloro-N-methyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide

C29H32ClF6N3O3 — CID 129197403

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

2-chloro-N-methyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide (PubChem CID 129197403) has the molecular formula C29H32ClF6N3O3 and a molecular weight of 620.03 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-methyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
• PubChem CID: 129197403
• Molecular Formula: C29H32ClF6N3O3
• Molecular Weight: 620.03 g/mol
• Exact Mass: 619.20
• IUPAC Name: 2-chloro-N-methyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
• SMILES: CNC(=O)c1ccc(N2CCC(CC3CCN(C(=O)[C@](O)(c4cccc(C(F)(F)F)c4)C(F)(F)F)CC3)CC2)cc1Cl
• InChI: InChI=1S/C29H32ClF6N3O3/c1-37-25(40)23-6-5-22(17-24(23)30)38-11-7-18(8-12-38)15-19-9-13-39(14-10-19)26(41)27(42,29(34,35)36)20-3-2-4-21(16-20)28(31,32)33/h2-6,16-19,42H,7-15H2,1H3,(H,37,40)/t27-/m1/s1
• InChIKey: QYVYWWMGTYTUAL-HHHXNRCGSA-N
• XLogP: 6.01
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.03
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-methyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide (CID 129197403) is 2-chloro-N-methyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide.

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

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

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

The InChIKey is QYVYWWMGTYTUAL-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H32ClF6N3O3/c1-37-25(40)23-6-5-22(17-24(23)30)38-11-7-18(8-12-38)15-19-9-13-39(14-10-19)26(41)27(42,29(34,35)36)20-3-2-4-21(16-20)28(31,32)33/h2-6,16-19,42H,7-15H2,1H3,(H,37,40)/t27-/m1/s1.

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

2-chloro-N-methyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide has a molecular weight of 620.03 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-methyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 129197403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).