3-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-oxazolidin-2-one;ethane

C31H29ClF9NO2 — CID 143502027

IUPAC3-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-oxazolidin-2-one;ethane
SMILESCC.Cc1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)OC(C3=CC(CC(F)(F)F)=CCC(C(F)(F)F)=C3)C2C)c1
InChIInChI=1S/C29H23ClF9NO2.C2H6/c1-15-3-8-24(30)23(9-15)22-7-6-21(29(37,38)39)12-19(22)14-40-16(2)25(42-26(40)41)18-10-17(13-27(31,32)33)4-5-20(11-18)28(34,35)36;1-2/h3-4,6-12,16,25H,5,13-14H2,1-2H3;1-2H3
InChIKeyPGWVACXFPPUJCS-UHFFFAOYSA-N
MW654.01 g/mol
LogP10.77
Rot. Bonds5

About 3-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-oxazolidin-2-one;ethane

3-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-oxazolidin-2-one;ethane (PubChem CID 143502027) has the molecular formula C31H29ClF9NO2 and a molecular weight of 654.01 g/mol. Its IUPAC name is 3-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-oxazolidin-2-one;ethane.

Molecular Properties

Compound Name3-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-oxazolidin-2-one;ethane
PubChem CID143502027
Molecular FormulaC31H29ClF9NO2
Molecular Weight654.01 g/mol
Exact Mass653.17
IUPAC Name3-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-oxazolidin-2-one;ethane
SMILESCC.Cc1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)OC(C3=CC(CC(F)(F)F)=CCC(C(F)(F)F)=C3)C2C)c1
InChIInChI=1S/C29H23ClF9NO2.C2H6/c1-15-3-8-24(30)23(9-15)22-7-6-21(29(37,38)39)12-19(22)14-40-16(2)25(42-26(40)41)18-10-17(13-27(31,32)33)4-5-20(11-18)28(34,35)36;1-2/h3-4,6-12,16,25H,5,13-14H2,1-2H3;1-2H3
InChIKeyPGWVACXFPPUJCS-UHFFFAOYSA-N
XLogP10.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.01
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-oxazolidin-2-one;ethane with MolForge

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Related Compounds

(R)-3-((4''-chlorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 25173778
(R)-3-((2''-chlorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591715
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 164628258
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(2'-chloro-4-cyclopropyl-5'-isopropylbiphenyl-2-yl)methyl]-4-methyl-1,3-oxazolidin-2-one
CID 11527223
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[3'-chloro-4'-fluoro-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 11592442
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[6'-chloro-4''-(hydroxymethyl)-2''-methyl-4-(trifluoromethyl)-1,1':3',1''-terphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 25008470
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[6'-chloro-4''-(1-hydroxyethyl)-2''-methyl-4-(trifluoromethyl)-1,1':3',1''-terphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 25008471
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[6'-chloro-4''-(1-hydroxy-1-methylethyl)-2''-methyl-4-(trifluoromethyl)-1,1':3',1''-terphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 25008645
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-(2-methylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 25010229
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(4-chlorophenyl)-methoxymethyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 25230577
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-iodophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 57704761
ethyl 4-chloro-3-[2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]benzenecarboximidate
CID 57704828

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-oxazolidin-2-one;ethane?
The IUPAC name of 3-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-oxazolidin-2-one;ethane (CID 143502027) is 3-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-oxazolidin-2-one;ethane.
What is the SMILES notation for 3-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-oxazolidin-2-one;ethane?
The canonical SMILES for 3-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-oxazolidin-2-one;ethane is CC.Cc1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)OC(C3=CC(CC(F)(F)F)=CCC(C(F)(F)F)=C3)C2C)c1.
What is the InChIKey of 3-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-oxazolidin-2-one;ethane?
The InChIKey is PGWVACXFPPUJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF9NO2.C2H6/c1-15-3-8-24(30)23(9-15)22-7-6-21(29(37,38)39)12-19(22)14-40-16(2)25(42-26(40)41)18-10-17(13-27(31,32)33)4-5-20(11-18)28(34,35)36;1-2/h3-4,6-12,16,25H,5,13-14H2,1-2H3;1-2H3.
What are the key properties of 3-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-oxazolidin-2-one;ethane?
3-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-oxazolidin-2-one;ethane has a molecular weight of 654.01 g/mol, XLogP of 10.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-oxazolidin-2-one;ethane is sourced from PubChem (CID 143502027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).