2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide

C31H42F3N5O5 — CID 142364598

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide

2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 142364598) has the molecular formula C31H42F3N5O5 and a molecular weight of 621.70 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide
• PubChem CID: 142364598
• Molecular Formula: C31H42F3N5O5
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.31
• IUPAC Name: 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide
• SMILES: CCCC(NC(=O)c1cc(C(F)(F)F)ccc1OCc1ncc(C(C)(C)C)o1)C(=O)N1CCCC1C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C31H42F3N5O5/c1-6-8-22(28(41)39-12-7-9-23(39)29(42)38-15-13-37(5)14-16-38)36-27(40)21-17-20(31(32,33)34)10-11-24(21)43-19-26-35-18-25(44-26)30(2,3)4/h10-11,17-18,22-23H,6-9,12-16,19H2,1-5H3,(H,36,40)
• InChIKey: SJSXPDHZFOJGQV-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 108.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide (CID 142364598) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide is CCCC(NC(=O)c1cc(C(F)(F)F)ccc1OCc1ncc(C(C)(C)C)o1)C(=O)N1CCCC1C(=O)N1CCN(C)CC1.

What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide?

The InChIKey is SJSXPDHZFOJGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F3N5O5/c1-6-8-22(28(41)39-12-7-9-23(39)29(42)38-15-13-37(5)14-16-38)36-27(40)21-17-20(31(32,33)34)10-11-24(21)43-19-26-35-18-25(44-26)30(2,3)4/h10-11,17-18,22-23H,6-9,12-16,19H2,1-5H3,(H,36,40).

What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide?

2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 621.70 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-N-[1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 142364598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).