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

C36H29ClF9NO3 — CID 25008645

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCc1cc(C(C)(C)O)ccc1-c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C36H29ClF9NO3/c1-18-11-23(33(3,4)49)6-8-27(18)20-5-10-30(37)29(15-20)28-9-7-24(34(38,39)40)14-22(28)17-47-19(2)31(50-32(47)48)21-12-25(35(41,42)43)16-26(13-21)36(44,45)46/h5-16,19,31,49H,17H2,1-4H3/t19-,31-/m0/s1
InChIKeyFXXOSLXMQYADIT-RQZFFVEVSA-N
MW730.07 g/mol
LogP11.35
Rot. Bonds6

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 25008645) has the molecular formula C36H29ClF9NO3 and a molecular weight of 730.07 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID25008645
Molecular FormulaC36H29ClF9NO3
Molecular Weight730.07 g/mol
Exact Mass729.17
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCc1cc(C(C)(C)O)ccc1-c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C36H29ClF9NO3/c1-18-11-23(33(3,4)49)6-8-27(18)20-5-10-30(37)29(15-20)28-9-7-24(34(38,39)40)14-22(28)17-47-19(2)31(50-32(47)48)21-12-25(35(41,42)43)16-26(13-21)36(44,45)46/h5-16,19,31,49H,17H2,1-4H3/t19-,31-/m0/s1
InChIKeyFXXOSLXMQYADIT-RQZFFVEVSA-N
XLogP11.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.07
LogP ≤ 511.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 25008645) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]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-chloro-5-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is Cc1cc(C(C)(C)O)ccc1-c1ccc(Cl)c(-c2ccc(C(F)(F)F)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-[[2-[2-chloro-5-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is FXXOSLXMQYADIT-RQZFFVEVSA-N. The full InChI is InChI=1S/C36H29ClF9NO3/c1-18-11-23(33(3,4)49)6-8-27(18)20-5-10-30(37)29(15-20)28-9-7-24(34(38,39)40)14-22(28)17-47-19(2)31(50-32(47)48)21-12-25(35(41,42)43)16-26(13-21)36(44,45)46/h5-16,19,31,49H,17H2,1-4H3/t19-,31-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 730.07 g/mol, XLogP of 11.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 25008645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).