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

C34H25ClF9NO3 — CID 25008470

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(hydroxymethyl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCc1cc(CO)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/C34H25ClF9NO3/c1-17-9-19(16-46)3-6-26(17)20-4-8-29(35)28(13-20)27-7-5-23(32(36,37)38)12-22(27)15-45-18(2)30(48-31(45)47)21-10-24(33(39,40)41)14-25(11-21)34(42,43)44/h3-14,18,30,46H,15-16H2,1-2H3/t18-,30-/m0/s1
InChIKeyJNYUWGJHMFOTAJ-PBYQXAPXSA-N
MW702.01 g/mol
LogP10.61
Rot. Bonds6

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(hydroxymethyl)-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-(hydroxymethyl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 25008470) has the molecular formula C34H25ClF9NO3 and a molecular weight of 702.01 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(hydroxymethyl)-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-(hydroxymethyl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID25008470
Molecular FormulaC34H25ClF9NO3
Molecular Weight702.01 g/mol
Exact Mass701.14
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(hydroxymethyl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCc1cc(CO)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/C34H25ClF9NO3/c1-17-9-19(16-46)3-6-26(17)20-4-8-29(35)28(13-20)27-7-5-23(32(36,37)38)12-22(27)15-45-18(2)30(48-31(45)47)21-10-24(33(39,40)41)14-25(11-21)34(42,43)44/h3-14,18,30,46H,15-16H2,1-2H3/t18-,30-/m0/s1
InChIKeyJNYUWGJHMFOTAJ-PBYQXAPXSA-N
XLogP10.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.01
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 25008470) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is Cc1cc(CO)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-(hydroxymethyl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is JNYUWGJHMFOTAJ-PBYQXAPXSA-N. The full InChI is InChI=1S/C34H25ClF9NO3/c1-17-9-19(16-46)3-6-26(17)20-4-8-29(35)28(13-20)27-7-5-23(32(36,37)38)12-22(27)15-45-18(2)30(48-31(45)47)21-10-24(33(39,40)41)14-25(11-21)34(42,43)44/h3-14,18,30,46H,15-16H2,1-2H3/t18-,30-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-chloro-5-[4-(hydroxymethyl)-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-(hydroxymethyl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 702.01 g/mol, XLogP of 10.61, 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-(hydroxymethyl)-2-methylphenyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 25008470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).