N-[1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C24H22F2N6O2 — CID 166874876

About N-[1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 166874876) has the molecular formula C24H22F2N6O2 and a molecular weight of 464.48 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

• Compound Name: N-[1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• PubChem CID: 166874876
• Molecular Formula: C24H22F2N6O2
• Molecular Weight: 464.48 g/mol
• Exact Mass: 464.18
• IUPAC Name: N-[1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• SMILES: Cn1c(CNc2cccc(C(=O)NC(CO)c3ccc(F)cc3F)c2)nnc1-c1ccncc1
• InChI: InChI=1S/C24H22F2N6O2/c1-32-22(30-31-23(32)15-7-9-27-10-8-15)13-28-18-4-2-3-16(11-18)24(34)29-21(14-33)19-6-5-17(25)12-20(19)26/h2-12,21,28,33H,13-14H2,1H3,(H,29,34)
• InChIKey: XJHOTSAWENFRCO-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 104.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.48
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The IUPAC name of N-[1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 166874876) is N-[1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

What is the SMILES notation for N-[1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The canonical SMILES for N-[1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is Cn1c(CNc2cccc(C(=O)NC(CO)c3ccc(F)cc3F)c2)nnc1-c1ccncc1.

What is the InChIKey of N-[1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The InChIKey is XJHOTSAWENFRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O2/c1-32-22(30-31-23(32)15-7-9-27-10-8-15)13-28-18-4-2-3-16(11-18)24(34)29-21(14-33)19-6-5-17(25)12-20(19)26/h2-12,21,28,33H,13-14H2,1H3,(H,29,34).

What are the key properties of N-[1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

N-[1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 464.48 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 166874876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).