5-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-4-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-oxazole-4,5-dicarboxamide

C26H24ClF3N4O4 — CID 146780134

About 5-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-4-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-oxazole-4,5-dicarboxamide

5-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-4-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-oxazole-4,5-dicarboxamide (PubChem CID 146780134) has the molecular formula C26H24ClF3N4O4 and a molecular weight of 548.95 g/mol. Its IUPAC name is 5-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-4-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-oxazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-4-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-oxazole-4,5-dicarboxamide
• PubChem CID: 146780134
• Molecular Formula: C26H24ClF3N4O4
• Molecular Weight: 548.95 g/mol
• Exact Mass: 548.14
• IUPAC Name: 5-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-4-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-oxazole-4,5-dicarboxamide
• SMILES: O=C(Cc1ccc(NC(=O)c2ocnc2C(=O)NCCN2CCC(F)(F)CC2)cc1)c1ccc(F)cc1Cl
• InChI: InChI=1S/C26H24ClF3N4O4/c27-20-14-17(28)3-6-19(20)21(35)13-16-1-4-18(5-2-16)33-25(37)23-22(32-15-38-23)24(36)31-9-12-34-10-7-26(29,30)8-11-34/h1-6,14-15H,7-13H2,(H,31,36)(H,33,37)
• InChIKey: RTMSQLZINYRBPZ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 104.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.95
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-4-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-oxazole-4,5-dicarboxamide?

The IUPAC name of 5-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-4-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-oxazole-4,5-dicarboxamide (CID 146780134) is 5-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-4-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-oxazole-4,5-dicarboxamide.

What is the SMILES notation for 5-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-4-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-oxazole-4,5-dicarboxamide?

The canonical SMILES for 5-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-4-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-oxazole-4,5-dicarboxamide is O=C(Cc1ccc(NC(=O)c2ocnc2C(=O)NCCN2CCC(F)(F)CC2)cc1)c1ccc(F)cc1Cl.

What is the InChIKey of 5-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-4-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-oxazole-4,5-dicarboxamide?

The InChIKey is RTMSQLZINYRBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O4/c27-20-14-17(28)3-6-19(20)21(35)13-16-1-4-18(5-2-16)33-25(37)23-22(32-15-38-23)24(36)31-9-12-34-10-7-26(29,30)8-11-34/h1-6,14-15H,7-13H2,(H,31,36)(H,33,37).

What are the key properties of 5-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-4-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-oxazole-4,5-dicarboxamide?

5-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-4-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-oxazole-4,5-dicarboxamide has a molecular weight of 548.95 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-4-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1,3-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 146780134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).