(4S,5R)-5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one

C25H20F5NO3 — CID 161321253

IUPAC(4S,5R)-5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(C)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)Cc1cccc2ccccc12
InChIInChI=1S/C25H20F5NO3/c1-14-22(17-10-18(24(2,26)27)13-19(11-17)25(28,29)30)34-23(33)31(14)21(32)12-16-8-5-7-15-6-3-4-9-20(15)16/h3-11,13-14,22H,12H2,1-2H3/t14-,22-/m0/s1
InChIKeyAQRFPQYPKRXLRL-FPTDNZKUSA-N
MW477.43 g/mol
LogP6.62
Rot. Bonds4

About (4S,5R)-5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one

(4S,5R)-5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one (PubChem CID 161321253) has the molecular formula C25H20F5NO3 and a molecular weight of 477.43 g/mol. Its IUPAC name is (4S,5R)-5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one
PubChem CID161321253
Molecular FormulaC25H20F5NO3
Molecular Weight477.43 g/mol
Exact Mass477.14
IUPAC Name(4S,5R)-5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(C)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)Cc1cccc2ccccc12
InChIInChI=1S/C25H20F5NO3/c1-14-22(17-10-18(24(2,26)27)13-19(11-17)25(28,29)30)34-23(33)31(14)21(32)12-16-8-5-7-15-6-3-4-9-20(15)16/h3-11,13-14,22H,12H2,1-2H3/t14-,22-/m0/s1
InChIKeyAQRFPQYPKRXLRL-FPTDNZKUSA-N
XLogP6.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 56.62
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-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one (CID 161321253) is (4S,5R)-5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one is C[C@H]1[C@@H](c2cc(C(C)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)Cc1cccc2ccccc12.
What is the InChIKey of (4S,5R)-5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one?
The InChIKey is AQRFPQYPKRXLRL-FPTDNZKUSA-N. The full InChI is InChI=1S/C25H20F5NO3/c1-14-22(17-10-18(24(2,26)27)13-19(11-17)25(28,29)30)34-23(33)31(14)21(32)12-16-8-5-7-15-6-3-4-9-20(15)16/h3-11,13-14,22H,12H2,1-2H3/t14-,22-/m0/s1.
What are the key properties of (4S,5R)-5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one?
(4S,5R)-5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one has a molecular weight of 477.43 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-naphthalen-1-ylacetyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 161321253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).