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

C30H37ClF3N3O3 — CID 129197433

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

2-chloro-N,N-dimethyl-4-[4-[[4-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide (PubChem CID 129197433) has the molecular formula C30H37ClF3N3O3 and a molecular weight of 580.09 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[4-[[4-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-4-[4-[[4-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
• PubChem CID: 129197433
• Molecular Formula: C30H37ClF3N3O3
• Molecular Weight: 580.09 g/mol
• Exact Mass: 579.25
• IUPAC Name: 2-chloro-N,N-dimethyl-4-[4-[[4-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC(CC3(C)CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl
• InChI: InChI=1S/C30H37ClF3N3O3/c1-28(13-17-37(18-14-28)27(39)29(40,30(32,33)34)22-7-5-4-6-8-22)20-21-11-15-36(16-12-21)23-9-10-24(25(31)19-23)26(38)35(2)3/h4-10,19,21,40H,11-18,20H2,1-3H3/t29-/m1/s1
• InChIKey: QMPAZIGVMYVVGA-GDLZYMKVSA-N
• XLogP: 5.73
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.09
LogP ≤ 5	5.73
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-[4-[[4-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide?

The IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[[4-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide (CID 129197433) is 2-chloro-N,N-dimethyl-4-[4-[[4-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide.

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

The canonical SMILES for 2-chloro-N,N-dimethyl-4-[4-[[4-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide is CN(C)C(=O)c1ccc(N2CCC(CC3(C)CCN(C(=O)[C@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl.

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

The InChIKey is QMPAZIGVMYVVGA-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H37ClF3N3O3/c1-28(13-17-37(18-14-28)27(39)29(40,30(32,33)34)22-7-5-4-6-8-22)20-21-11-15-36(16-12-21)23-9-10-24(25(31)19-23)26(38)35(2)3/h4-10,19,21,40H,11-18,20H2,1-3H3/t29-/m1/s1.

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

2-chloro-N,N-dimethyl-4-[4-[[4-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide has a molecular weight of 580.09 g/mol, XLogP of 5.73, 6 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-[4-[[4-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 129197433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).