N-[2-[N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophene-2-carboxamide

C25H26F3N3O4S — CID 25314817

About N-[2-[N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 25314817) has the molecular formula C25H26F3N3O4S and a molecular weight of 521.56 g/mol. Its IUPAC name is N-[2-[N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 25314817
• Molecular Formula: C25H26F3N3O4S
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.16
• IUPAC Name: N-[2-[N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophene-2-carboxamide
• SMILES: CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H26F3N3O4S/c1-4-24(2,3)30-23(34)21(18-10-6-12-35-18)31(17-9-5-8-16(14-17)25(26,27)28)20(32)15-29-22(33)19-11-7-13-36-19/h5-14,21H,4,15H2,1-3H3,(H,29,33)(H,30,34)/t21-/m1/s1
• InChIKey: MDCUPVJJZXBWSI-OAQYLSRUSA-N
• XLogP: 5.17
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-[N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophene-2-carboxamide (CID 25314817) is N-[2-[N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-[N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophene-2-carboxamide is CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is MDCUPVJJZXBWSI-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H26F3N3O4S/c1-4-24(2,3)30-23(34)21(18-10-6-12-35-18)31(17-9-5-8-16(14-17)25(26,27)28)20(32)15-29-22(33)19-11-7-13-36-19/h5-14,21H,4,15H2,1-3H3,(H,29,33)(H,30,34)/t21-/m1/s1.

What are the key properties of N-[2-[N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophene-2-carboxamide?

N-[2-[N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 521.56 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[N-[(1R)-1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 25314817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).