(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(ethylamino)-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C22H19F9N2O3 — CID 143505814

About (5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(ethylamino)-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(ethylamino)-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 143505814) has the molecular formula C22H19F9N2O3 and a molecular weight of 530.39 g/mol. Its IUPAC name is (5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(ethylamino)-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(ethylamino)-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 143505814
• Molecular Formula: C22H19F9N2O3
• Molecular Weight: 530.39 g/mol
• Exact Mass: 530.13
• IUPAC Name: (5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(ethylamino)-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: CCNc1ccc(OC(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
• InChI: InChI=1S/C22H19F9N2O3/c1-3-32-17-5-4-16(36-22(29,30)31)8-13(17)10-33-11(2)18(35-19(33)34)12-6-14(20(23,24)25)9-15(7-12)21(26,27)28/h4-9,11,18,32H,3,10H2,1-2H3/t11?,18-/m0/s1
• InChIKey: QSXYDYMAHHTTOS-MCEAHNFKSA-N
• XLogP: 7.14
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.39
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(ethylamino)-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of (5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(ethylamino)-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 143505814) is (5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(ethylamino)-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(ethylamino)-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for (5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(ethylamino)-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CCNc1ccc(OC(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C.

What is the InChIKey of (5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(ethylamino)-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is QSXYDYMAHHTTOS-MCEAHNFKSA-N. The full InChI is InChI=1S/C22H19F9N2O3/c1-3-32-17-5-4-16(36-22(29,30)31)8-13(17)10-33-11(2)18(35-19(33)34)12-6-14(20(23,24)25)9-15(7-12)21(26,27)28/h4-9,11,18,32H,3,10H2,1-2H3/t11?,18-/m0/s1.

What are the key properties of (5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(ethylamino)-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(ethylamino)-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 530.39 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(ethylamino)-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 143505814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).