(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

C31H32F6N2O5 — CID 89052490

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(N2CCOC2=O)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C31H32F6N2O5/c1-17-26(18-11-20(30(32,33)34)13-21(12-18)31(35,36)37)44-28(41)39(17)16-19-15-29(2,3)8-7-23(19)24-14-22(5-6-25(24)42-4)38-9-10-43-27(38)40/h5-6,11-14,17,26H,7-10,15-16H2,1-4H3/t17-,26-/m0/s1
InChIKeyXYVYGSKORBCUMU-QLXKLKPCSA-N
MW626.59 g/mol
LogP8.24
Rot. Bonds6

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 89052490) has the molecular formula C31H32F6N2O5 and a molecular weight of 626.59 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID89052490
Molecular FormulaC31H32F6N2O5
Molecular Weight626.59 g/mol
Exact Mass626.22
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(N2CCOC2=O)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C31H32F6N2O5/c1-17-26(18-11-20(30(32,33)34)13-21(12-18)31(35,36)37)44-28(41)39(17)16-19-15-29(2,3)8-7-23(19)24-14-22(5-6-25(24)42-4)38-9-10-43-27(38)40/h5-6,11-14,17,26H,7-10,15-16H2,1-4H3/t17-,26-/m0/s1
InChIKeyXYVYGSKORBCUMU-QLXKLKPCSA-N
XLogP8.24
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.59
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

5-Benzyl-5-fluoro-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 132574281
5-Benzyl-5-fluoro-3-(4-methoxyphenyl)-4-methyl-1,3-oxazolidin-2-one
CID 141482635
5-Fluoro-3-(4-methoxyphenyl)-5-[(3-methylphenyl)methyl]-1,3-oxazolidin-2-one
CID 141482645
5-Fluoro-3-(4-methoxyphenyl)-5-(1-phenylethyl)-1,3-oxazolidin-2-one
CID 141482652
5-(Methoxymethyl)-3-[2-(3,3,3-trifluoropropyl)-2,3-dihydro-1-benzofuran-5-yl]-1,3-oxazolidin-2-one
CID 9798245
5-(methoxymethyl)-3-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-chromen-6-yl]-1,3-oxazolidin-2-one
CID 9798910
(5S)-(-)-5-[4-(4-fluorobenzyl)-1-piperidinylmethyl]-3-(4-methoxyphenyl)-oxazolidin-2-one
CID 9865613
(5R)-5-(methoxymethyl)-3-[2-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-chromen-6-yl]-1,3-oxazolidin-2-one
CID 10959310
3-[2-(2-Phenylmethoxy-3,3,3-trifluoropropyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-5(R)-methoxymethyloxazolidin-2-one
CID 11005117
(4S,5R)-3-{[5'-amino-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 11592394
(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
5-[[4-Hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 14368973

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 89052490) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5,5-dimethylcyclohexen-1-yl]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-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1ccc(N2CCOC2=O)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is XYVYGSKORBCUMU-QLXKLKPCSA-N. The full InChI is InChI=1S/C31H32F6N2O5/c1-17-26(18-11-20(30(32,33)34)13-21(12-18)31(35,36)37)44-28(41)39(17)16-19-15-29(2,3)8-7-23(19)24-14-22(5-6-25(24)42-4)38-9-10-43-27(38)40/h5-6,11-14,17,26H,7-10,15-16H2,1-4H3/t17-,26-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 626.59 g/mol, XLogP of 8.24, 6 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-[[2-[2-methoxy-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89052490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).