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

C25H25F9N2O2 — CID 122501098

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[1-(ethylamino)propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCNC(CC)c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C25H25F9N2O2/c1-4-20(35-5-2)19-7-6-16(23(26,27)28)10-15(19)12-36-13(3)21(38-22(36)37)14-8-17(24(29,30)31)11-18(9-14)25(32,33)34/h6-11,13,20-21,35H,4-5,12H2,1-3H3/t13-,20?,21-/m0/s1
InChIKeyTVMXYCXNPAXSCY-CMVRGNNWSA-N
MW556.47 g/mol
LogP7.89
Rot. Bonds7

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[1-(ethylamino)propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 122501098) has the molecular formula C25H25F9N2O2 and a molecular weight of 556.47 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[1-(ethylamino)propyl]-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-[1-(ethylamino)propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID122501098
Molecular FormulaC25H25F9N2O2
Molecular Weight556.47 g/mol
Exact Mass556.18
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[1-(ethylamino)propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCNC(CC)c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C25H25F9N2O2/c1-4-20(35-5-2)19-7-6-16(23(26,27)28)10-15(19)12-36-13(3)21(38-22(36)37)14-8-17(24(29,30)31)11-18(9-14)25(32,33)34/h6-11,13,20-21,35H,4-5,12H2,1-3H3/t13-,20?,21-/m0/s1
InChIKeyTVMXYCXNPAXSCY-CMVRGNNWSA-N
XLogP7.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.47
LogP ≤ 57.89
H-Bond Donors ≤ 51
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-[1-(ethylamino)propyl]-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-[1-(ethylamino)propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 122501098) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[1-(ethylamino)propyl]-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-[1-(ethylamino)propyl]-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-[1-(ethylamino)propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CCNC(CC)c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[1-(ethylamino)propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is TVMXYCXNPAXSCY-CMVRGNNWSA-N. The full InChI is InChI=1S/C25H25F9N2O2/c1-4-20(35-5-2)19-7-6-16(23(26,27)28)10-15(19)12-36-13(3)21(38-22(36)37)14-8-17(24(29,30)31)11-18(9-14)25(32,33)34/h6-11,13,20-21,35H,4-5,12H2,1-3H3/t13-,20?,21-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[1-(ethylamino)propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[1-(ethylamino)propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 556.47 g/mol, XLogP of 7.89, 7 rotatable bonds, 1 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-[1-(ethylamino)propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 122501098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).