2-[2-chloro-5-(trifluoromethyl)phenoxy]-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide

C28H28ClF3N4O4 — CID 75237781

About 2-[2-chloro-5-(trifluoromethyl)phenoxy]-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide

2-[2-chloro-5-(trifluoromethyl)phenoxy]-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (PubChem CID 75237781) has the molecular formula C28H28ClF3N4O4 and a molecular weight of 577.00 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)phenoxy]-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-chloro-5-(trifluoromethyl)phenoxy]-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 75237781
• Molecular Formula: C28H28ClF3N4O4
• Molecular Weight: 577.00 g/mol
• Exact Mass: 576.18
• IUPAC Name: 2-[2-chloro-5-(trifluoromethyl)phenoxy]-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
• SMILES: CN1CCN(C(=O)C(COCc2ccccc2)NC(=O)c2cccnc2Oc2cc(C(F)(F)F)ccc2Cl)CC1
• InChI: InChI=1S/C28H28ClF3N4O4/c1-35-12-14-36(15-13-35)27(38)23(18-39-17-19-6-3-2-4-7-19)34-25(37)21-8-5-11-33-26(21)40-24-16-20(28(30,31)32)9-10-22(24)29/h2-11,16,23H,12-15,17-18H2,1H3,(H,34,37)
• InChIKey: WUQYIMWXWZTUTA-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.00
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenoxy]-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)phenoxy]-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (CID 75237781) is 2-[2-chloro-5-(trifluoromethyl)phenoxy]-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)phenoxy]-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)phenoxy]-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is CN1CCN(C(=O)C(COCc2ccccc2)NC(=O)c2cccnc2Oc2cc(C(F)(F)F)ccc2Cl)CC1.

What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)phenoxy]-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?

The InChIKey is WUQYIMWXWZTUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N4O4/c1-35-12-14-36(15-13-35)27(38)23(18-39-17-19-6-3-2-4-7-19)34-25(37)21-8-5-11-33-26(21)40-24-16-20(28(30,31)32)9-10-22(24)29/h2-11,16,23H,12-15,17-18H2,1H3,(H,34,37).

What are the key properties of 2-[2-chloro-5-(trifluoromethyl)phenoxy]-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?

2-[2-chloro-5-(trifluoromethyl)phenoxy]-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide has a molecular weight of 577.00 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-(trifluoromethyl)phenoxy]-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 75237781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).