N-[2-(4-fluoro-N-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide

C28H32FN3O4S — CID 3228319

About N-[2-(4-fluoro-N-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(4-fluoro-N-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3228319) has the molecular formula C28H32FN3O4S and a molecular weight of 525.65 g/mol. Its IUPAC name is N-[2-(4-fluoro-N-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-fluoro-N-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 3228319
• Molecular Formula: C28H32FN3O4S
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.21
• IUPAC Name: N-[2-(4-fluoro-N-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide
• SMILES: CCC(C)(C)NC(=O)C(c1cccc(OC)c1)N(C(=O)CNC(=O)c1cccs1)c1ccc(F)c(C)c1
• InChI: InChI=1S/C28H32FN3O4S/c1-6-28(3,4)31-27(35)25(19-9-7-10-21(16-19)36-5)32(20-12-13-22(29)18(2)15-20)24(33)17-30-26(34)23-11-8-14-37-23/h7-16,25H,6,17H2,1-5H3,(H,30,34)(H,31,35)
• InChIKey: DVFRPRXJBZFAAX-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluoro-N-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-(4-fluoro-N-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3228319) is N-[2-(4-fluoro-N-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-(4-fluoro-N-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-(4-fluoro-N-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide is CCC(C)(C)NC(=O)C(c1cccc(OC)c1)N(C(=O)CNC(=O)c1cccs1)c1ccc(F)c(C)c1.

What is the InChIKey of N-[2-(4-fluoro-N-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is DVFRPRXJBZFAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4S/c1-6-28(3,4)31-27(35)25(19-9-7-10-21(16-19)36-5)32(20-12-13-22(29)18(2)15-20)24(33)17-30-26(34)23-11-8-14-37-23/h7-16,25H,6,17H2,1-5H3,(H,30,34)(H,31,35).

What are the key properties of N-[2-(4-fluoro-N-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide?

N-[2-(4-fluoro-N-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-fluoro-N-[1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-methylanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3228319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).