4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide

C22H23F5N6O3 — CID 18726987

About 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide

4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide (PubChem CID 18726987) has the molecular formula C22H23F5N6O3 and a molecular weight of 514.46 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide
• PubChem CID: 18726987
• Molecular Formula: C22H23F5N6O3
• Molecular Weight: 514.46 g/mol
• Exact Mass: 514.18
• IUPAC Name: 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide
• SMILES: O=C(NCCNC1CCN(c2nccc(C(F)(F)F)n2)CC1)N1C(=O)OCC1c1ccc(F)c(F)c1
• InChI: InChI=1S/C22H23F5N6O3/c23-15-2-1-13(11-16(15)24)17-12-36-21(35)33(17)20(34)30-8-7-28-14-4-9-32(10-5-14)19-29-6-3-18(31-19)22(25,26)27/h1-3,6,11,14,17,28H,4-5,7-10,12H2,(H,30,34)
• InChIKey: XTPDYWFGBSEEKD-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide?

The IUPAC name of 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide (CID 18726987) is 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide.

What is the SMILES notation for 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide?

The canonical SMILES for 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide is O=C(NCCNC1CCN(c2nccc(C(F)(F)F)n2)CC1)N1C(=O)OCC1c1ccc(F)c(F)c1.

What is the InChIKey of 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide?

The InChIKey is XTPDYWFGBSEEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N6O3/c23-15-2-1-13(11-16(15)24)17-12-36-21(35)33(17)20(34)30-8-7-28-14-4-9-32(10-5-14)19-29-6-3-18(31-19)22(25,26)27/h1-3,6,11,14,17,28H,4-5,7-10,12H2,(H,30,34).

What are the key properties of 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide?

4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide has a molecular weight of 514.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-difluorophenyl)-2-oxo-N-[2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]ethyl]-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 18726987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).