(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C30H30F3N3O3 — CID 126691867

About (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 126691867) has the molecular formula C30H30F3N3O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 126691867
• Molecular Formula: C30H30F3N3O3
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.22
• IUPAC Name: (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• SMILES: COc1ccc(C2CC2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cccc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C30H30F3N3O3/c1-18-28(21-5-3-6-22(15-21)30(31,32)33)39-29(37)36(18)17-25-23(10-12-27(34-25)35-13-4-14-35)24-16-20(19-7-8-19)9-11-26(24)38-2/h3,5-6,9-12,15-16,18-19,28H,4,7-8,13-14,17H2,1-2H3/t18-,28-/m0/s1
• InChIKey: OBRDVFZSRHHLQT-JMQGSBJISA-N
• XLogP: 6.95
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 126691867) is (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is COc1ccc(C2CC2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cccc(C(F)(F)F)c2)[C@@H]1C.

What is the InChIKey of (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The InChIKey is OBRDVFZSRHHLQT-JMQGSBJISA-N. The full InChI is InChI=1S/C30H30F3N3O3/c1-18-28(21-5-3-6-22(15-21)30(31,32)33)39-29(37)36(18)17-25-23(10-12-27(34-25)35-13-4-14-35)24-16-20(19-7-8-19)9-11-26(24)38-2/h3,5-6,9-12,15-16,18-19,28H,4,7-8,13-14,17H2,1-2H3/t18-,28-/m0/s1.

What are the key properties of (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

(4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 537.58 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[6-(azetidin-1-yl)-3-(5-cyclopropyl-2-methoxyphenyl)-2-pyridinyl]methyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 126691867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).