N,N,3-trimethyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide

C30H39F3N4O4 — CID 129197274

About N,N,3-trimethyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide

N,N,3-trimethyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide (PubChem CID 129197274) has the molecular formula C30H39F3N4O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is N,N,3-trimethyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N,N,3-trimethyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide
• PubChem CID: 129197274
• Molecular Formula: C30H39F3N4O4
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.29
• IUPAC Name: N,N,3-trimethyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide
• SMILES: COc1cccc(C(O)(C(=O)N2CCC(CC3CCN(c4cnc(C(=O)N(C)C)c(C)c4)CC3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C30H39F3N4O4/c1-20-16-24(19-34-26(20)27(38)35(2)3)36-12-8-21(9-13-36)17-22-10-14-37(15-11-22)28(39)29(40,30(31,32)33)23-6-5-7-25(18-23)41-4/h5-7,16,18-19,21-22,40H,8-15,17H2,1-4H3
• InChIKey: MPSDJMLOQJZUFT-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N,N,3-trimethyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide?

The IUPAC name of N,N,3-trimethyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide (CID 129197274) is N,N,3-trimethyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide.

What is the SMILES notation for N,N,3-trimethyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide?

The canonical SMILES for N,N,3-trimethyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide is COc1cccc(C(O)(C(=O)N2CCC(CC3CCN(c4cnc(C(=O)N(C)C)c(C)c4)CC3)CC2)C(F)(F)F)c1.

What is the InChIKey of N,N,3-trimethyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide?

The InChIKey is MPSDJMLOQJZUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N4O4/c1-20-16-24(19-34-26(20)27(38)35(2)3)36-12-8-21(9-13-36)17-22-10-14-37(15-11-22)28(39)29(40,30(31,32)33)23-6-5-7-25(18-23)41-4/h5-7,16,18-19,21-22,40H,8-15,17H2,1-4H3.

What are the key properties of N,N,3-trimethyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide?

N,N,3-trimethyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide has a molecular weight of 576.66 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,3-trimethyl-5-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 129197274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).