(4S,5R)-5-[(1R)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-[[2-[2-chloro-5-(2-methylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C33H25ClF9NO2 — CID 143502065

IUPAC(4S,5R)-5-[(1R)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-[[2-[2-chloro-5-(2-methylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCc1ccccc1-c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H]([C@H]3C=C(C(F)(F)F)C=C(C(F)(F)F)C3)[C@@H]2C)c1
InChIInChI=1S/C33H25ClF9NO2/c1-17-5-3-4-6-25(17)19-7-10-28(34)27(14-19)26-9-8-22(31(35,36)37)13-21(26)16-44-18(2)29(46-30(44)45)20-11-23(32(38,39)40)15-24(12-20)33(41,42)43/h3-11,13-15,18,20,29H,12,16H2,1-2H3/t18-,20-,29-/m0/s1
InChIKeyQWPJCKMQBMZKFL-YSDGCRRSSA-N
MW674.00 g/mol
LogP10.71
Rot. Bonds5

About (4S,5R)-5-[(1R)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-[[2-[2-chloro-5-(2-methylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[(1R)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-[[2-[2-chloro-5-(2-methylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 143502065) has the molecular formula C33H25ClF9NO2 and a molecular weight of 674.00 g/mol. Its IUPAC name is (4S,5R)-5-[(1R)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-[[2-[2-chloro-5-(2-methylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[(1R)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-[[2-[2-chloro-5-(2-methylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID143502065
Molecular FormulaC33H25ClF9NO2
Molecular Weight674.00 g/mol
Exact Mass673.14
IUPAC Name(4S,5R)-5-[(1R)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-[[2-[2-chloro-5-(2-methylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCc1ccccc1-c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H]([C@H]3C=C(C(F)(F)F)C=C(C(F)(F)F)C3)[C@@H]2C)c1
InChIInChI=1S/C33H25ClF9NO2/c1-17-5-3-4-6-25(17)19-7-10-28(34)27(14-19)26-9-8-22(31(35,36)37)13-21(26)16-44-18(2)29(46-30(44)45)20-11-23(32(38,39)40)15-24(12-20)33(41,42)43/h3-11,13-15,18,20,29H,12,16H2,1-2H3/t18-,20-,29-/m0/s1
InChIKeyQWPJCKMQBMZKFL-YSDGCRRSSA-N
XLogP10.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.00
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S,5R)-5-[(1R)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-[[2-[2-chloro-5-(2-methylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(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
3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorobenzonitrile
CID 57704860
4-chloro-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]benzonitrile
CID 58355911

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(1R)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-[[2-[2-chloro-5-(2-methylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[(1R)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-[[2-[2-chloro-5-(2-methylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 143502065) is (4S,5R)-5-[(1R)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-[[2-[2-chloro-5-(2-methylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[(1R)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-[[2-[2-chloro-5-(2-methylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[(1R)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-[[2-[2-chloro-5-(2-methylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is Cc1ccccc1-c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H]([C@H]3C=C(C(F)(F)F)C=C(C(F)(F)F)C3)[C@@H]2C)c1.
What is the InChIKey of (4S,5R)-5-[(1R)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-[[2-[2-chloro-5-(2-methylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is QWPJCKMQBMZKFL-YSDGCRRSSA-N. The full InChI is InChI=1S/C33H25ClF9NO2/c1-17-5-3-4-6-25(17)19-7-10-28(34)27(14-19)26-9-8-22(31(35,36)37)13-21(26)16-44-18(2)29(46-30(44)45)20-11-23(32(38,39)40)15-24(12-20)33(41,42)43/h3-11,13-15,18,20,29H,12,16H2,1-2H3/t18-,20-,29-/m0/s1.
What are the key properties of (4S,5R)-5-[(1R)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-[[2-[2-chloro-5-(2-methylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[(1R)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-[[2-[2-chloro-5-(2-methylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 674.00 g/mol, XLogP of 10.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(1R)-3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-[[2-[2-chloro-5-(2-methylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 143502065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).