3-chloro-N,N-dimethyl-5-[4-[[1-[3,3,3-trifluoro-2-(3-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide

C28H33ClF4N4O3 — CID 129197311

About 3-chloro-N,N-dimethyl-5-[4-[[1-[3,3,3-trifluoro-2-(3-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide

3-chloro-N,N-dimethyl-5-[4-[[1-[3,3,3-trifluoro-2-(3-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide (PubChem CID 129197311) has the molecular formula C28H33ClF4N4O3 and a molecular weight of 585.04 g/mol. Its IUPAC name is 3-chloro-N,N-dimethyl-5-[4-[[1-[3,3,3-trifluoro-2-(3-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N,N-dimethyl-5-[4-[[1-[3,3,3-trifluoro-2-(3-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide
• PubChem CID: 129197311
• Molecular Formula: C28H33ClF4N4O3
• Molecular Weight: 585.04 g/mol
• Exact Mass: 584.22
• IUPAC Name: 3-chloro-N,N-dimethyl-5-[4-[[1-[3,3,3-trifluoro-2-(3-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide
• SMILES: CN(C)C(=O)c1ncc(N2CCC(CC3CCN(C(=O)C(O)(c4cccc(F)c4)C(F)(F)F)CC3)CC2)cc1Cl
• InChI: InChI=1S/C28H33ClF4N4O3/c1-35(2)25(38)24-23(29)16-22(17-34-24)36-10-6-18(7-11-36)14-19-8-12-37(13-9-19)26(39)27(40,28(31,32)33)20-4-3-5-21(30)15-20/h3-5,15-19,40H,6-14H2,1-2H3
• InChIKey: QEMVZFCHCPSBSV-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.04
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-dimethyl-5-[4-[[1-[3,3,3-trifluoro-2-(3-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide?

The IUPAC name of 3-chloro-N,N-dimethyl-5-[4-[[1-[3,3,3-trifluoro-2-(3-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide (CID 129197311) is 3-chloro-N,N-dimethyl-5-[4-[[1-[3,3,3-trifluoro-2-(3-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide.

What is the SMILES notation for 3-chloro-N,N-dimethyl-5-[4-[[1-[3,3,3-trifluoro-2-(3-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide?

The canonical SMILES for 3-chloro-N,N-dimethyl-5-[4-[[1-[3,3,3-trifluoro-2-(3-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide is CN(C)C(=O)c1ncc(N2CCC(CC3CCN(C(=O)C(O)(c4cccc(F)c4)C(F)(F)F)CC3)CC2)cc1Cl.

What is the InChIKey of 3-chloro-N,N-dimethyl-5-[4-[[1-[3,3,3-trifluoro-2-(3-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide?

The InChIKey is QEMVZFCHCPSBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF4N4O3/c1-35(2)25(38)24-23(29)16-22(17-34-24)36-10-6-18(7-11-36)14-19-8-12-37(13-9-19)26(39)27(40,28(31,32)33)20-4-3-5-21(30)15-20/h3-5,15-19,40H,6-14H2,1-2H3.

What are the key properties of 3-chloro-N,N-dimethyl-5-[4-[[1-[3,3,3-trifluoro-2-(3-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide?

3-chloro-N,N-dimethyl-5-[4-[[1-[3,3,3-trifluoro-2-(3-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide has a molecular weight of 585.04 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N,N-dimethyl-5-[4-[[1-[3,3,3-trifluoro-2-(3-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 129197311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).