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

C33H27F7N2O5 — CID 24969814

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-nitronaphthalen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1cc2c([N+](=O)[O-])cccc2cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H27F7N2O5/c1-16(2)23-12-26(29(46-4)14-27(23)34)24-13-25-18(6-5-7-28(25)42(44)45)8-20(24)15-41-17(3)30(47-31(41)43)19-9-21(32(35,36)37)11-22(10-19)33(38,39)40/h5-14,16-17,30H,15H2,1-4H3/t17-,30-/m0/s1
InChIKeyYMJIIWMKRYLGCC-ZOKDDAQRSA-N
MW664.57 g/mol
LogP9.81
Rot. Bonds7

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-nitronaphthalen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 24969814) has the molecular formula C33H27F7N2O5 and a molecular weight of 664.57 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-nitronaphthalen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-nitronaphthalen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID24969814
Molecular FormulaC33H27F7N2O5
Molecular Weight664.57 g/mol
Exact Mass664.18
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-nitronaphthalen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1cc2c([N+](=O)[O-])cccc2cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H27F7N2O5/c1-16(2)23-12-26(29(46-4)14-27(23)34)24-13-25-18(6-5-7-28(25)42(44)45)8-20(24)15-41-17(3)30(47-31(41)43)19-9-21(32(35,36)37)11-22(10-19)33(38,39)40/h5-14,16-17,30H,15H2,1-4H3/t17-,30-/m0/s1
InChIKeyYMJIIWMKRYLGCC-ZOKDDAQRSA-N
XLogP9.81
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.57
LogP ≤ 59.81
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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Related Compounds

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4'-fluoro-5'-isopropyl-2'-methoxy-4-nitrobiphenyl-2-yl)methyl]-4-methyl-1,3-oxazolidin-2-one
CID 11527347
Methyl [3,5-bis(trifluoromethyl)benzyl][(5'-isopropyl-2'-methoxy-4-nitrobiphenyl-2-yl)methyl]carbamate
CID 11563293
(4S,5R)-3-[(4-amino-4'-fluoro-5'-isopropyl-2'-methoxybiphenyl-2-yl)methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 11614021
Methyl {[5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}[3-nitro-5-(trifluoromethyl)benzyl]carbamate
CID 11534401
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[2'-methoxy-5'-nitro-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 11614252
(4s,5r)-5-[3,5-Bis(trifluoromethyl)phenyl]-3-{[3-(4-fluoro-5-isopropyl-2-methoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 24969813
(4S,5R)-3-{[5-amino-3-(4-fluoro-5-isopropyl-2-methoxyphenyl)-2-naphthyl]methyl}-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 24969815
(4s,5r)-5-[3,5-Bis(trifluoromethyl)phenyl]-3-{[3-(4-fluoro-5-isopropyl-2-methoxyphenyl)-5-iodo-2-naphthyl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 57576243
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 59135162
(4R,5R)-3-[3,5-bis(trifluoromethyl)benzyl]-5-[4'-fluoro-5'-isopropyl-2'-methoxy-6-nitro-4-(trifluoromethyl)biphenyl-2-yl]-4-methyl-1,3-oxazolidin-2-one
CID 59135171
(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 59135211
(4R,5R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-3-nitro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 59135247

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-nitronaphthalen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-nitronaphthalen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 24969814) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-nitronaphthalen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-nitronaphthalen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-nitronaphthalen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)C)cc1-c1cc2c([N+](=O)[O-])cccc2cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-nitronaphthalen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is YMJIIWMKRYLGCC-ZOKDDAQRSA-N. The full InChI is InChI=1S/C33H27F7N2O5/c1-16(2)23-12-26(29(46-4)14-27(23)34)24-13-25-18(6-5-7-28(25)42(44)45)8-20(24)15-41-17(3)30(47-31(41)43)19-9-21(32(35,36)37)11-22(10-19)33(38,39)40/h5-14,16-17,30H,15H2,1-4H3/t17-,30-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-nitronaphthalen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-nitronaphthalen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 664.57 g/mol, XLogP of 9.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-nitronaphthalen-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 24969814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).