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

C23H21F9N2O2 — CID 24896005

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1CN(C)C
InChIInChI=1S/C23H21F9N2O2/c1-12-19(14-6-17(22(27,28)29)9-18(7-14)23(30,31)32)36-20(35)34(12)11-15-8-16(21(24,25)26)5-4-13(15)10-33(2)3/h4-9,12,19H,10-11H2,1-3H3/t12-,19-/m0/s1
InChIKeyMWJDFCOGFGDYKS-BUXKBTBVSA-N
MW528.42 g/mol
LogP6.89
Rot. Bonds5

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 24896005) has the molecular formula C23H21F9N2O2 and a molecular weight of 528.42 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID24896005
Molecular FormulaC23H21F9N2O2
Molecular Weight528.42 g/mol
Exact Mass528.15
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1CN(C)C
InChIInChI=1S/C23H21F9N2O2/c1-12-19(14-6-17(22(27,28)29)9-18(7-14)23(30,31)32)36-20(35)34(12)11-15-8-16(21(24,25)26)5-4-13(15)10-33(2)3/h4-9,12,19H,10-11H2,1-3H3/t12-,19-/m0/s1
InChIKeyMWJDFCOGFGDYKS-BUXKBTBVSA-N
XLogP6.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.42
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 24896005) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is C[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1CN(C)C.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is MWJDFCOGFGDYKS-BUXKBTBVSA-N. The full InChI is InChI=1S/C23H21F9N2O2/c1-12-19(14-6-17(22(27,28)29)9-18(7-14)23(30,31)32)36-20(35)34(12)11-15-8-16(21(24,25)26)5-4-13(15)10-33(2)3/h4-9,12,19H,10-11H2,1-3H3/t12-,19-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 528.42 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 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-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 24896005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).