N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide

C26H26F3N7O2 — CID 118964048

About N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide

N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide (PubChem CID 118964048) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide
• PubChem CID: 118964048
• Molecular Formula: C26H26F3N7O2
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.21
• IUPAC Name: N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide
• SMILES: COc1c(CNC2CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cn[nH]c3C)nn2)c1
• InChI: InChI=1S/C26H26F3N7O2/c1-14-4-5-16(9-23(14)36-13-22(34-35-36)20-12-31-33-15(20)2)25(37)32-21-10-18(26(27,28)29)8-17(24(21)38-3)11-30-19-6-7-19/h4-5,8-10,12-13,19,30H,6-7,11H2,1-3H3,(H,31,33)(H,32,37)
• InChIKey: PAJMVEDWGGXDDM-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 109.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide?

The IUPAC name of N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide (CID 118964048) is N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide.

What is the SMILES notation for N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide?

The canonical SMILES for N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide is COc1c(CNC2CC2)cc(C(F)(F)F)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cn[nH]c3C)nn2)c1.

What is the InChIKey of N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide?

The InChIKey is PAJMVEDWGGXDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-14-4-5-16(9-23(14)36-13-22(34-35-36)20-12-31-33-15(20)2)25(37)32-21-10-18(26(27,28)29)8-17(24(21)38-3)11-30-19-6-7-19/h4-5,8-10,12-13,19,30H,6-7,11H2,1-3H3,(H,31,33)(H,32,37).

What are the key properties of N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide?

N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide has a molecular weight of 525.54 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-methyl-1H-pyrazol-4-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 118964048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).