(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C28H23BrClF6NO2 — CID 11556418

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC(C)c1ccc(Cl)c(-c2ccc(Br)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C28H23BrClF6NO2/c1-14(2)16-4-7-24(30)23(11-16)22-6-5-21(29)10-18(22)13-37-15(3)25(39-26(37)38)17-8-19(27(31,32)33)12-20(9-17)28(34,35)36/h4-12,14-15,25H,13H2,1-3H3/t15-,25-/m0/s1
InChIKeyYFJHMQRNMQLXSE-MQNRADLISA-N
MW634.84 g/mol
LogP10.01
Rot. Bonds5

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 11556418) has the molecular formula C28H23BrClF6NO2 and a molecular weight of 634.84 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID11556418
Molecular FormulaC28H23BrClF6NO2
Molecular Weight634.84 g/mol
Exact Mass633.05
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC(C)c1ccc(Cl)c(-c2ccc(Br)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C28H23BrClF6NO2/c1-14(2)16-4-7-24(30)23(11-16)22-6-5-21(29)10-18(22)13-37-15(3)25(39-26(37)38)17-8-19(27(31,32)33)12-20(9-17)28(34,35)36/h4-12,14-15,25H,13H2,1-3H3/t15-,25-/m0/s1
InChIKeyYFJHMQRNMQLXSE-MQNRADLISA-N
XLogP10.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.84
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)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-[[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
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-bromophenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 57704809
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[5'-bromo-2'-fluoro-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 57704841
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
(4S,5R)-3-[[2-(5-bromo-2-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 58355905
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
(4S,5R)-3-[[2-(2-chloro-5-iodophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 58355924

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 11556418) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CC(C)c1ccc(Cl)c(-c2ccc(Br)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is YFJHMQRNMQLXSE-MQNRADLISA-N. The full InChI is InChI=1S/C28H23BrClF6NO2/c1-14(2)16-4-7-24(30)23(11-16)22-6-5-21(29)10-18(22)13-37-15(3)25(39-26(37)38)17-8-19(27(31,32)33)12-20(9-17)28(34,35)36/h4-12,14-15,25H,13H2,1-3H3/t15-,25-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 634.84 g/mol, XLogP of 10.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11556418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).