(4S,5R)-3-[[5-amino-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

C28H25ClF6N2O2 — CID 11570489

About (4S,5R)-3-[[5-amino-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-3-[[5-amino-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 11570489) has the molecular formula C28H25ClF6N2O2 and a molecular weight of 570.96 g/mol. Its IUPAC name is (4S,5R)-3-[[5-amino-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[[5-amino-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 11570489
• Molecular Formula: C28H25ClF6N2O2
• Molecular Weight: 570.96 g/mol
• Exact Mass: 570.15
• IUPAC Name: (4S,5R)-3-[[5-amino-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: CC(C)c1ccc(Cl)c(-c2ccc(N)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
• InChI: InChI=1S/C28H25ClF6N2O2/c1-14(2)16-4-7-24(29)23(11-16)22-6-5-21(36)10-18(22)13-37-15(3)25(39-26(37)38)17-8-19(27(30,31)32)12-20(9-17)28(33,34)35/h4-12,14-15,25H,13,36H2,1-3H3/t15-,25-/m0/s1
• InChIKey: CIBHKWHVSSCVNF-MQNRADLISA-N
• XLogP: 8.83
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.96
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[5-amino-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-3-[[5-amino-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 11570489) is (4S,5R)-3-[[5-amino-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-3-[[5-amino-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-3-[[5-amino-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is CC(C)c1ccc(Cl)c(-c2ccc(N)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1.

What is the InChIKey of (4S,5R)-3-[[5-amino-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is CIBHKWHVSSCVNF-MQNRADLISA-N. The full InChI is InChI=1S/C28H25ClF6N2O2/c1-14(2)16-4-7-24(29)23(11-16)22-6-5-21(36)10-18(22)13-37-15(3)25(39-26(37)38)17-8-19(27(30,31)32)12-20(9-17)28(33,34)35/h4-12,14-15,25H,13,36H2,1-3H3/t15-,25-/m0/s1.

What are the key properties of (4S,5R)-3-[[5-amino-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

(4S,5R)-3-[[5-amino-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 570.96 g/mol, XLogP of 8.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[5-amino-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11570489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).