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

C28H31F9N2O2 — CID 24896151

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[1-[ethyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCC(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)N(CC)C(C)C
InChIInChI=1S/C28H31F9N2O2/c1-6-23(38(7-2)15(3)4)22-9-8-19(26(29,30)31)12-18(22)14-39-16(5)24(41-25(39)40)17-10-20(27(32,33)34)13-21(11-17)28(35,36)37/h8-13,15-16,23-24H,6-7,14H2,1-5H3/t16-,23?,24-/m0/s1
InChIKeyRKSVNNJFJKBGHW-VHWFRIBGSA-N
MW598.55 g/mol
LogP9.01
Rot. Bonds8

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[1-[ethyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 24896151) has the molecular formula C28H31F9N2O2 and a molecular weight of 598.55 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[1-[ethyl(propan-2-yl)amino]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-[ethyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID24896151
Molecular FormulaC28H31F9N2O2
Molecular Weight598.55 g/mol
Exact Mass598.22
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[1-[ethyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCC(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)N(CC)C(C)C
InChIInChI=1S/C28H31F9N2O2/c1-6-23(38(7-2)15(3)4)22-9-8-19(26(29,30)31)12-18(22)14-39-16(5)24(41-25(39)40)17-10-20(27(32,33)34)13-21(11-17)28(35,36)37/h8-13,15-16,23-24H,6-7,14H2,1-5H3/t16-,23?,24-/m0/s1
InChIKeyRKSVNNJFJKBGHW-VHWFRIBGSA-N
XLogP9.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.55
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[1-[ethyl(propan-2-yl)amino]propyl]-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-[1-[ethyl(propan-2-yl)amino]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-[ethyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 24896151) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[1-[ethyl(propan-2-yl)amino]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-[ethyl(propan-2-yl)amino]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-[ethyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CCC(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)N(CC)C(C)C.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[1-[ethyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is RKSVNNJFJKBGHW-VHWFRIBGSA-N. The full InChI is InChI=1S/C28H31F9N2O2/c1-6-23(38(7-2)15(3)4)22-9-8-19(26(29,30)31)12-18(22)14-39-16(5)24(41-25(39)40)17-10-20(27(32,33)34)13-21(11-17)28(35,36)37/h8-13,15-16,23-24H,6-7,14H2,1-5H3/t16-,23?,24-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[1-[ethyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[1-[ethyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 598.55 g/mol, XLogP of 9.01, 8 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-[1-[ethyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 24896151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).