(4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C32H33ClF3N3O4 — CID 24946017

About (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 24946017) has the molecular formula C32H33ClF3N3O4 and a molecular weight of 616.08 g/mol. Its IUPAC name is (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 24946017
• Molecular Formula: C32H33ClF3N3O4
• Molecular Weight: 616.08 g/mol
• Exact Mass: 615.21
• IUPAC Name: (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• SMILES: O=C1O[C@@H](CN2CCN(CC3CCCO3)CC2)[C@H](c2cccc(C(F)(F)F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C32H33ClF3N3O4/c33-24-6-10-26(11-7-24)42-27-12-8-25(9-13-27)39-30(22-3-1-4-23(19-22)32(34,35)36)29(43-31(39)40)21-38-16-14-37(15-17-38)20-28-5-2-18-41-28/h1,3-4,6-13,19,28-30H,2,5,14-18,20-21H2/t28?,29-,30-/m0/s1
• InChIKey: IKQFDRMEJPVOBI-WYMOGZRNSA-N
• XLogP: 7.01
• TPSA: 54.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.08
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 24946017) is (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is O=C1O[C@@H](CN2CCN(CC3CCCO3)CC2)[C@H](c2cccc(C(F)(F)F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1.

What is the InChIKey of (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The InChIKey is IKQFDRMEJPVOBI-WYMOGZRNSA-N. The full InChI is InChI=1S/C32H33ClF3N3O4/c33-24-6-10-26(11-7-24)42-27-12-8-25(9-13-27)39-30(22-3-1-4-23(19-22)32(34,35)36)29(43-31(39)40)21-38-16-14-37(15-17-38)20-28-5-2-18-41-28/h1,3-4,6-13,19,28-30H,2,5,14-18,20-21H2/t28?,29-,30-/m0/s1.

What are the key properties of (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

(4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 616.08 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-5-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 24946017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).