4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)-1H-diazet-2-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

C31H33F3N6O2 — CID 118963926

About 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)-1H-diazet-2-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)-1H-diazet-2-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 118963926) has the molecular formula C31H33F3N6O2 and a molecular weight of 578.64 g/mol. Its IUPAC name is 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)-1H-diazet-2-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)-1H-diazet-2-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 118963926
• Molecular Formula: C31H33F3N6O2
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.26
• IUPAC Name: 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)-1H-diazet-2-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)[nH]1
• InChI: InChI=1S/C31H33F3N6O2/c1-21-4-5-23(30(41)36-26-13-22(19-38-6-2-3-7-38)12-25(16-26)31(32,33)34)15-29(21)40-20-28(37-40)24-14-27(18-35-17-24)39-8-10-42-11-9-39/h4-5,12-18,20,37H,2-3,6-11,19H2,1H3,(H,36,41)
• InChIKey: ZPXHLOYSTQVOET-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 78.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)-1H-diazet-2-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)-1H-diazet-2-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 118963926) is 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)-1H-diazet-2-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)-1H-diazet-2-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)-1H-diazet-2-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)[nH]1.

What is the InChIKey of 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)-1H-diazet-2-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is ZPXHLOYSTQVOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O2/c1-21-4-5-23(30(41)36-26-13-22(19-38-6-2-3-7-38)12-25(16-26)31(32,33)34)15-29(21)40-20-28(37-40)24-14-27(18-35-17-24)39-8-10-42-11-9-39/h4-5,12-18,20,37H,2-3,6-11,19H2,1H3,(H,36,41).

What are the key properties of 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)-1H-diazet-2-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?

4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)-1H-diazet-2-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 578.64 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)-1H-diazet-2-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 118963926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).