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

C28H28F9NO3 — CID 25230575

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclopentyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCOC(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCC1
InChIInChI=1S/C28H28F9NO3/c1-3-40-24(16-6-4-5-7-16)22-9-8-19(26(29,30)31)12-18(22)14-38-15(2)23(41-25(38)39)17-10-20(27(32,33)34)13-21(11-17)28(35,36)37/h8-13,15-16,23-24H,3-7,14H2,1-2H3/t15-,23-,24?/m0/s1
InChIKeyPPVLOODZKLAVOO-HRGIJPDOSA-N
MW597.52 g/mol
LogP9.09
Rot. Bonds7

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclopentyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 25230575) has the molecular formula C28H28F9NO3 and a molecular weight of 597.52 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclopentyl(ethoxy)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-[cyclopentyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID25230575
Molecular FormulaC28H28F9NO3
Molecular Weight597.52 g/mol
Exact Mass597.19
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclopentyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCOC(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCC1
InChIInChI=1S/C28H28F9NO3/c1-3-40-24(16-6-4-5-7-16)22-9-8-19(26(29,30)31)12-18(22)14-38-15(2)23(41-25(38)39)17-10-20(27(32,33)34)13-21(11-17)28(35,36)37/h8-13,15-16,23-24H,3-7,14H2,1-2H3/t15-,23-,24?/m0/s1
InChIKeyPPVLOODZKLAVOO-HRGIJPDOSA-N
XLogP9.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.52
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclopentyl(ethoxy)methyl]-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-[cyclopentyl(ethoxy)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-[cyclopentyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 25230575) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclopentyl(ethoxy)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-[cyclopentyl(ethoxy)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-[cyclopentyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CCOC(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCC1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclopentyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is PPVLOODZKLAVOO-HRGIJPDOSA-N. The full InChI is InChI=1S/C28H28F9NO3/c1-3-40-24(16-6-4-5-7-16)22-9-8-19(26(29,30)31)12-18(22)14-38-15(2)23(41-25(38)39)17-10-20(27(32,33)34)13-21(11-17)28(35,36)37/h8-13,15-16,23-24H,3-7,14H2,1-2H3/t15-,23-,24?/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclopentyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclopentyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 597.52 g/mol, XLogP of 9.09, 7 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-[cyclopentyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 25230575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).