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

C35H27ClF9NO3 — CID 25008471

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(1-hydroxyethyl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCc1cc(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/C35H27ClF9NO3/c1-17-10-20(19(3)47)4-7-27(17)21-5-9-30(36)29(14-21)28-8-6-24(33(37,38)39)13-23(28)16-46-18(2)31(49-32(46)48)22-11-25(34(40,41)42)15-26(12-22)35(43,44)45/h4-15,18-19,31,47H,16H2,1-3H3/t18-,19?,31-/m0/s1
InChIKeyWNJVSJPSSZRLBI-SFDWQIFZSA-N
MW716.04 g/mol
LogP11.17
Rot. Bonds6

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(1-hydroxyethyl)-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-(1-hydroxyethyl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 25008471) has the molecular formula C35H27ClF9NO3 and a molecular weight of 716.04 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(1-hydroxyethyl)-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-(1-hydroxyethyl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID25008471
Molecular FormulaC35H27ClF9NO3
Molecular Weight716.04 g/mol
Exact Mass715.15
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(1-hydroxyethyl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCc1cc(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/C35H27ClF9NO3/c1-17-10-20(19(3)47)4-7-27(17)21-5-9-30(36)29(14-21)28-8-6-24(33(37,38)39)13-23(28)16-46-18(2)31(49-32(46)48)22-11-25(34(40,41)42)15-26(12-22)35(43,44)45/h4-15,18-19,31,47H,16H2,1-3H3/t18-,19?,31-/m0/s1
InChIKeyWNJVSJPSSZRLBI-SFDWQIFZSA-N
XLogP11.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.04
LogP ≤ 511.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 25008471) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is Cc1cc(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-(1-hydroxyethyl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is WNJVSJPSSZRLBI-SFDWQIFZSA-N. The full InChI is InChI=1S/C35H27ClF9NO3/c1-17-10-20(19(3)47)4-7-27(17)21-5-9-30(36)29(14-21)28-8-6-24(33(37,38)39)13-23(28)16-46-18(2)31(49-32(46)48)22-11-25(34(40,41)42)15-26(12-22)35(43,44)45/h4-15,18-19,31,47H,16H2,1-3H3/t18-,19?,31-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(1-hydroxyethyl)-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-(1-hydroxyethyl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 716.04 g/mol, XLogP of 11.17, 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-(1-hydroxyethyl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 25008471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).