N,N,2-trimethyl-4-[4-methyl-4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide

C32H42F3N3O4 — CID 162619468

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

N,N,2-trimethyl-4-[4-methyl-4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide (PubChem CID 162619468) has the molecular formula C32H42F3N3O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is N,N,2-trimethyl-4-[4-methyl-4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N,N,2-trimethyl-4-[4-methyl-4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
• PubChem CID: 162619468
• Molecular Formula: C32H42F3N3O4
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.31
• IUPAC Name: N,N,2-trimethyl-4-[4-methyl-4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
• SMILES: COc1cccc([C@@](O)(C(=O)N2CCC(CC3(C)CCN(c4ccc(C(=O)N(C)C)c(C)c4)CC3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C32H42F3N3O4/c1-22-19-25(9-10-27(22)28(39)36(3)4)37-17-13-30(2,14-18-37)21-23-11-15-38(16-12-23)29(40)31(41,32(33,34)35)24-7-6-8-26(20-24)42-5/h6-10,19-20,23,41H,11-18,21H2,1-5H3/t31-/m1/s1
• InChIKey: RHXXHPXYICYTPN-WJOKGBTCSA-N
• XLogP: 5.39
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N,N,2-trimethyl-4-[4-methyl-4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide (CID 162619468) is N,N,2-trimethyl-4-[4-methyl-4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide.

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

The canonical SMILES for N,N,2-trimethyl-4-[4-methyl-4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide is COc1cccc([C@@](O)(C(=O)N2CCC(CC3(C)CCN(c4ccc(C(=O)N(C)C)c(C)c4)CC3)CC2)C(F)(F)F)c1.

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

The InChIKey is RHXXHPXYICYTPN-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H42F3N3O4/c1-22-19-25(9-10-27(22)28(39)36(3)4)37-17-13-30(2,14-18-37)21-23-11-15-38(16-12-23)29(40)31(41,32(33,34)35)24-7-6-8-26(20-24)42-5/h6-10,19-20,23,41H,11-18,21H2,1-5H3/t31-/m1/s1.

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

N,N,2-trimethyl-4-[4-methyl-4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide has a molecular weight of 589.70 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,2-trimethyl-4-[4-methyl-4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide is sourced from PubChem (CID 162619468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).