1-[(2-chloro-4-pyridinyl)methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C48H49ClF6N10O6 — CID 159846148

About 1-[(2-chloro-4-pyridinyl)methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

1-[(2-chloro-4-pyridinyl)methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 159846148) has the molecular formula C48H49ClF6N10O6 and a molecular weight of 1011.42 g/mol. Its IUPAC name is 1-[(2-chloro-4-pyridinyl)methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chloro-4-pyridinyl)methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
• PubChem CID: 159846148
• Molecular Formula: C48H49ClF6N10O6
• Molecular Weight: 1011.42 g/mol
• Exact Mass: 1010.34
• IUPAC Name: 1-[(2-chloro-4-pyridinyl)methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
• SMILES: CN1CCN(c2cc(Cn3cccc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c3=O)ccn2)CC1.CN1CCNCC1.O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccn(Cc2ccnc(Cl)c2)c1=O
• InChI: InChI=1S/C24H24F3N5O3.C19H13ClF3N3O3.C5H12N2/c1-30-11-13-31(14-12-30)21-15-17(8-9-28-21)16-32-10-2-3-20(23(32)34)22(33)29-18-4-6-19(7-5-18)35-24(25,26)27;20-16-10-12(7-8-24-16)11-26-9-1-2-15(18(26)28)17(27)25-13-3-5-14(6-4-13)29-19(21,22)23;1-7-4-2-6-3-5-7/h2-10,15H,11-14,16H2,1H3,(H,29,33);1-10H,11H2,(H,25,27);6H,2-5H2,1H3
• InChIKey: NPICXNSJUDNAIE-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 168.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.42
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-pyridinyl)methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

The IUPAC name of 1-[(2-chloro-4-pyridinyl)methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 159846148) is 1-[(2-chloro-4-pyridinyl)methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 1-[(2-chloro-4-pyridinyl)methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 1-[(2-chloro-4-pyridinyl)methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is CN1CCN(c2cc(Cn3cccc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c3=O)ccn2)CC1.CN1CCNCC1.O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccn(Cc2ccnc(Cl)c2)c1=O.

What is the InChIKey of 1-[(2-chloro-4-pyridinyl)methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

The InChIKey is NPICXNSJUDNAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3.C19H13ClF3N3O3.C5H12N2/c1-30-11-13-31(14-12-30)21-15-17(8-9-28-21)16-32-10-2-3-20(23(32)34)22(33)29-18-4-6-19(7-5-18)35-24(25,26)27;20-16-10-12(7-8-24-16)11-26-9-1-2-15(18(26)28)17(27)25-13-3-5-14(6-4-13)29-19(21,22)23;1-7-4-2-6-3-5-7/h2-10,15H,11-14,16H2,1H3,(H,29,33);1-10H,11H2,(H,25,27);6H,2-5H2,1H3.

What are the key properties of 1-[(2-chloro-4-pyridinyl)methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

1-[(2-chloro-4-pyridinyl)methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 1011.42 g/mol, XLogP of 6.81, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-4-pyridinyl)methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;1-methylpiperazine;1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 159846148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).