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

C27H27F9N2O3 — CID 89198984

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(piperidin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOC(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCNCC1
InChIInChI=1S/C27H27F9N2O3/c1-14-22(16-9-19(26(31,32)33)12-20(10-16)27(34,35)36)41-24(39)38(14)13-17-11-18(25(28,29)30)3-4-21(17)23(40-2)15-5-7-37-8-6-15/h3-4,9-12,14-15,22-23,37H,5-8,13H2,1-2H3/t14-,22-,23?/m0/s1
InChIKeyIBQCZKXWTFENHA-BSLYAMTRSA-N
MW598.51 g/mol
LogP7.51
Rot. Bonds6

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(piperidin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 89198984) has the molecular formula C27H27F9N2O3 and a molecular weight of 598.51 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(piperidin-4-yl)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-[methoxy(piperidin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID89198984
Molecular FormulaC27H27F9N2O3
Molecular Weight598.51 g/mol
Exact Mass598.19
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(piperidin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOC(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCNCC1
InChIInChI=1S/C27H27F9N2O3/c1-14-22(16-9-19(26(31,32)33)12-20(10-16)27(34,35)36)41-24(39)38(14)13-17-11-18(25(28,29)30)3-4-21(17)23(40-2)15-5-7-37-8-6-15/h3-4,9-12,14-15,22-23,37H,5-8,13H2,1-2H3/t14-,22-,23?/m0/s1
InChIKeyIBQCZKXWTFENHA-BSLYAMTRSA-N
XLogP7.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.51
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(piperidin-4-yl)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-[methoxy(piperidin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 89198984) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(piperidin-4-yl)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-[methoxy(piperidin-4-yl)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-[methoxy(piperidin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COC(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCNCC1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(piperidin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is IBQCZKXWTFENHA-BSLYAMTRSA-N. The full InChI is InChI=1S/C27H27F9N2O3/c1-14-22(16-9-19(26(31,32)33)12-20(10-16)27(34,35)36)41-24(39)38(14)13-17-11-18(25(28,29)30)3-4-21(17)23(40-2)15-5-7-37-8-6-15/h3-4,9-12,14-15,22-23,37H,5-8,13H2,1-2H3/t14-,22-,23?/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(piperidin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(piperidin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 598.51 g/mol, XLogP of 7.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(piperidin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89198984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).