N-tert-butyl-2-[N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-(trifluoromethyl)anilino]acetamide

C23H25F4N3O4S — CID 3182035

About N-tert-butyl-2-[N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-(trifluoromethyl)anilino]acetamide

N-tert-butyl-2-[N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-(trifluoromethyl)anilino]acetamide (PubChem CID 3182035) has the molecular formula C23H25F4N3O4S and a molecular weight of 515.53 g/mol. Its IUPAC name is N-tert-butyl-2-[N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-(trifluoromethyl)anilino]acetamide
• PubChem CID: 3182035
• Molecular Formula: C23H25F4N3O4S
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.15
• IUPAC Name: N-tert-butyl-2-[N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-(trifluoromethyl)anilino]acetamide
• SMILES: CC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H25F4N3O4S/c1-22(2,3)29-19(31)12-30(18-6-4-5-15(11-18)23(25,26)27)21(33)14-35(34)13-20(32)28-17-9-7-16(24)8-10-17/h4-11H,12-14H2,1-3H3,(H,28,32)(H,29,31)
• InChIKey: BDAYCUAIDBCQJJ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-(trifluoromethyl)anilino]acetamide?

The IUPAC name of N-tert-butyl-2-[N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-(trifluoromethyl)anilino]acetamide (CID 3182035) is N-tert-butyl-2-[N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-(trifluoromethyl)anilino]acetamide.

What is the SMILES notation for N-tert-butyl-2-[N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-(trifluoromethyl)anilino]acetamide?

The canonical SMILES for N-tert-butyl-2-[N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-(trifluoromethyl)anilino]acetamide is CC(C)(C)NC(=O)CN(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-tert-butyl-2-[N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-(trifluoromethyl)anilino]acetamide?

The InChIKey is BDAYCUAIDBCQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O4S/c1-22(2,3)29-19(31)12-30(18-6-4-5-15(11-18)23(25,26)27)21(33)14-35(34)13-20(32)28-17-9-7-16(24)8-10-17/h4-11H,12-14H2,1-3H3,(H,28,32)(H,29,31).

What are the key properties of N-tert-butyl-2-[N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-(trifluoromethyl)anilino]acetamide?

N-tert-butyl-2-[N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 515.53 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 3182035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).