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

C28H26BrClF3NO2 — CID 90322469

IUPAC(4S,5R)-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cc([C@H]2OC(=O)N(Cc3cc(Br)ccc3-c3cc(C(C)C)ccc3Cl)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C28H26BrClF3NO2/c1-15(2)18-5-8-25(30)24(13-18)23-7-6-22(29)12-20(23)14-34-17(4)26(36-27(34)35)19-9-16(3)10-21(11-19)28(31,32)33/h5-13,15,17,26H,14H2,1-4H3/t17-,26-/m0/s1
InChIKeyMADAUNDEEWPCLJ-QLXKLKPCSA-N
MW580.87 g/mol
LogP9.30
Rot. Bonds5

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

(4S,5R)-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 90322469) has the molecular formula C28H26BrClF3NO2 and a molecular weight of 580.87 g/mol. Its IUPAC name is (4S,5R)-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID90322469
Molecular FormulaC28H26BrClF3NO2
Molecular Weight580.87 g/mol
Exact Mass579.08
IUPAC Name(4S,5R)-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cc([C@H]2OC(=O)N(Cc3cc(Br)ccc3-c3cc(C(C)C)ccc3Cl)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C28H26BrClF3NO2/c1-15(2)18-5-8-25(30)24(13-18)23-7-6-22(29)12-20(23)14-34-17(4)26(36-27(34)35)19-9-16(3)10-21(11-19)28(31,32)33/h5-13,15,17,26H,14H2,1-4H3/t17-,26-/m0/s1
InChIKeyMADAUNDEEWPCLJ-QLXKLKPCSA-N
XLogP9.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.87
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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-[(4-bromo-2'-chloro-5'-isopropylbiphenyl-2-yl)methyl]-4-methyl-1,3-oxazolidin-2-one
CID 11556418
(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)-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 90322469) is (4S,5R)-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is Cc1cc([C@H]2OC(=O)N(Cc3cc(Br)ccc3-c3cc(C(C)C)ccc3Cl)[C@H]2C)cc(C(F)(F)F)c1.
What is the InChIKey of (4S,5R)-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is MADAUNDEEWPCLJ-QLXKLKPCSA-N. The full InChI is InChI=1S/C28H26BrClF3NO2/c1-15(2)18-5-8-25(30)24(13-18)23-7-6-22(29)12-20(23)14-34-17(4)26(36-27(34)35)19-9-16(3)10-21(11-19)28(31,32)33/h5-13,15,17,26H,14H2,1-4H3/t17-,26-/m0/s1.
What are the key properties of (4S,5R)-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 580.87 g/mol, XLogP of 9.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90322469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).