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

C28H23ClF6N2O4 — CID 11664390

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC(C)c1ccc(Cl)c(-c2ccc([N+](=O)[O-])cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C28H23ClF6N2O4/c1-14(2)16-4-7-24(29)23(11-16)22-6-5-21(37(39)40)10-18(22)13-36-15(3)25(41-26(36)38)17-8-19(27(30,31)32)12-20(9-17)28(33,34)35/h4-12,14-15,25H,13H2,1-3H3/t15-,25-/m0/s1
InChIKeyPNEOYBOCZNVWNT-MQNRADLISA-N
MW600.94 g/mol
LogP9.16
Rot. Bonds6

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 11664390) has the molecular formula C28H23ClF6N2O4 and a molecular weight of 600.94 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID11664390
Molecular FormulaC28H23ClF6N2O4
Molecular Weight600.94 g/mol
Exact Mass600.13
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC(C)c1ccc(Cl)c(-c2ccc([N+](=O)[O-])cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C28H23ClF6N2O4/c1-14(2)16-4-7-24(29)23(11-16)22-6-5-21(37(39)40)10-18(22)13-36-15(3)25(41-26(36)38)17-8-19(27(30,31)32)12-20(9-17)28(33,34)35/h4-12,14-15,25H,13H2,1-3H3/t15-,25-/m0/s1
InChIKeyPNEOYBOCZNVWNT-MQNRADLISA-N
XLogP9.16
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.94
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 11664390) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CC(C)c1ccc(Cl)c(-c2ccc([N+](=O)[O-])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)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is PNEOYBOCZNVWNT-MQNRADLISA-N. The full InChI is InChI=1S/C28H23ClF6N2O4/c1-14(2)16-4-7-24(29)23(11-16)22-6-5-21(37(39)40)10-18(22)13-36-15(3)25(41-26(36)38)17-8-19(27(30,31)32)12-20(9-17)28(33,34)35/h4-12,14-15,25H,13H2,1-3H3/t15-,25-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 600.94 g/mol, XLogP of 9.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11664390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).