(4R,5R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-nitro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

C30H24F10N2O5 — CID 59135171

IUPAC(4R,5R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-nitro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1c([C@H]2OC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C30H24F10N2O5/c1-13(2)19-10-20(24(46-4)11-22(19)31)25-21(8-18(30(38,39)40)9-23(25)42(44)45)26-14(3)41(27(43)47-26)12-15-5-16(28(32,33)34)7-17(6-15)29(35,36)37/h5-11,13-14,26H,12H2,1-4H3/t14-,26+/m1/s1
InChIKeyNUSCTNNZGWTZQR-PTFIGZPYSA-N
MW682.51 g/mol
LogP9.67
Rot. Bonds7

About (4R,5R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-nitro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

(4R,5R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-nitro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 59135171) has the molecular formula C30H24F10N2O5 and a molecular weight of 682.51 g/mol. Its IUPAC name is (4R,5R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-nitro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-nitro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID59135171
Molecular FormulaC30H24F10N2O5
Molecular Weight682.51 g/mol
Exact Mass682.15
IUPAC Name(4R,5R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-nitro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1c([C@H]2OC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C30H24F10N2O5/c1-13(2)19-10-20(24(46-4)11-22(19)31)25-21(8-18(30(38,39)40)9-23(25)42(44)45)26-14(3)41(27(43)47-26)12-15-5-16(28(32,33)34)7-17(6-15)29(35,36)37/h5-11,13-14,26H,12H2,1-4H3/t14-,26+/m1/s1
InChIKeyNUSCTNNZGWTZQR-PTFIGZPYSA-N
XLogP9.67
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.51
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-nitro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-nitro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 59135171) is (4R,5R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-nitro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-nitro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-nitro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)C)cc1-c1c([C@H]2OC(=O)N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (4R,5R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-nitro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is NUSCTNNZGWTZQR-PTFIGZPYSA-N. The full InChI is InChI=1S/C30H24F10N2O5/c1-13(2)19-10-20(24(46-4)11-22(19)31)25-21(8-18(30(38,39)40)9-23(25)42(44)45)26-14(3)41(27(43)47-26)12-15-5-16(28(32,33)34)7-17(6-15)29(35,36)37/h5-11,13-14,26H,12H2,1-4H3/t14-,26+/m1/s1.
What are the key properties of (4R,5R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-nitro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?
(4R,5R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-nitro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 682.51 g/mol, XLogP of 9.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-nitro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 59135171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).