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

C27H23F9N2O2 — CID 11642706

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-propan-2-ylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
SMILESCC(C)n1ccc(-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/C27H23F9N2O2/c1-14(2)37-7-6-16(12-37)22-5-4-19(25(28,29)30)10-18(22)13-38-15(3)23(40-24(38)39)17-8-20(26(31,32)33)11-21(9-17)27(34,35)36/h4-12,14-15,23H,13H2,1-3H3/t15-,23-/m0/s1
InChIKeyOLGVTEYHXFURDC-WNSKOXEYSA-N
MW578.48 g/mol
LogP8.87
Rot. Bonds5

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-propan-2-ylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 11642706) has the molecular formula C27H23F9N2O2 and a molecular weight of 578.48 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-propan-2-ylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-propan-2-ylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
PubChem CID11642706
Molecular FormulaC27H23F9N2O2
Molecular Weight578.48 g/mol
Exact Mass578.16
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-propan-2-ylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
SMILESCC(C)n1ccc(-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/C27H23F9N2O2/c1-14(2)37-7-6-16(12-37)22-5-4-19(25(28,29)30)10-18(22)13-38-15(3)23(40-24(38)39)17-8-20(26(31,32)33)11-21(9-17)27(34,35)36/h4-12,14-15,23H,13H2,1-3H3/t15-,23-/m0/s1
InChIKeyOLGVTEYHXFURDC-WNSKOXEYSA-N
XLogP8.87
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.48
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-propan-2-ylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]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]-4-methyl-3-[[2-(1-propan-2-ylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-propan-2-ylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one (CID 11642706) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-propan-2-ylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-propan-2-ylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-propan-2-ylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one is CC(C)n1ccc(-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]-4-methyl-3-[[2-(1-propan-2-ylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is OLGVTEYHXFURDC-WNSKOXEYSA-N. The full InChI is InChI=1S/C27H23F9N2O2/c1-14(2)37-7-6-16(12-37)22-5-4-19(25(28,29)30)10-18(22)13-38-15(3)23(40-24(38)39)17-8-20(26(31,32)33)11-21(9-17)27(34,35)36/h4-12,14-15,23H,13H2,1-3H3/t15-,23-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-propan-2-ylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-propan-2-ylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 578.48 g/mol, XLogP of 8.87, 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]-4-methyl-3-[[2-(1-propan-2-ylpyrrol-3-yl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11642706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).