5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-1,3-oxazole-4,5-dicarboxamide

C24H22ClF2N5O4 — CID 118424155

About 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-1,3-oxazole-4,5-dicarboxamide

5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-1,3-oxazole-4,5-dicarboxamide (PubChem CID 118424155) has the molecular formula C24H22ClF2N5O4 and a molecular weight of 517.92 g/mol. Its IUPAC name is 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-1,3-oxazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-1,3-oxazole-4,5-dicarboxamide
• PubChem CID: 118424155
• Molecular Formula: C24H22ClF2N5O4
• Molecular Weight: 517.92 g/mol
• Exact Mass: 517.13
• IUPAC Name: 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-1,3-oxazole-4,5-dicarboxamide
• SMILES: O=C(Nc1ccc(NC(=O)c2ocnc2C(=O)NCCN2CC[C@H](F)C2)cc1)c1ccc(F)cc1Cl
• InChI: InChI=1S/C24H22ClF2N5O4/c25-19-11-14(26)1-6-18(19)22(33)30-16-2-4-17(5-3-16)31-24(35)21-20(29-13-36-21)23(34)28-8-10-32-9-7-15(27)12-32/h1-6,11,13,15H,7-10,12H2,(H,28,34)(H,30,33)(H,31,35)/t15-/m0/s1
• InChIKey: OWCPSRXVBZCZMY-HNNXBMFYSA-N
• XLogP: 3.75
• TPSA: 116.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.92
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-1,3-oxazole-4,5-dicarboxamide?

The IUPAC name of 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-1,3-oxazole-4,5-dicarboxamide (CID 118424155) is 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-1,3-oxazole-4,5-dicarboxamide.

What is the SMILES notation for 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-1,3-oxazole-4,5-dicarboxamide?

The canonical SMILES for 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-1,3-oxazole-4,5-dicarboxamide is O=C(Nc1ccc(NC(=O)c2ocnc2C(=O)NCCN2CC[C@H](F)C2)cc1)c1ccc(F)cc1Cl.

What is the InChIKey of 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-1,3-oxazole-4,5-dicarboxamide?

The InChIKey is OWCPSRXVBZCZMY-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22ClF2N5O4/c25-19-11-14(26)1-6-18(19)22(33)30-16-2-4-17(5-3-16)31-24(35)21-20(29-13-36-21)23(34)28-8-10-32-9-7-15(27)12-32/h1-6,11,13,15H,7-10,12H2,(H,28,34)(H,30,33)(H,31,35)/t15-/m0/s1.

What are the key properties of 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-1,3-oxazole-4,5-dicarboxamide?

5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-1,3-oxazole-4,5-dicarboxamide has a molecular weight of 517.92 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-4-N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-1,3-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 118424155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).