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

C25H25F9N2O2 — CID 24896004

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCN(CC)Cc1ccc(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/c1-4-35(5-2)12-15-6-7-18(23(26,27)28)10-17(15)13-36-14(3)21(38-22(36)37)16-8-19(24(29,30)31)11-20(9-16)25(32,33)34/h6-11,14,21H,4-5,12-13H2,1-3H3/t14-,21-/m0/s1
InChIKeyNRICLBNDFAQMFT-QKKBWIMNSA-N
MW556.47 g/mol
LogP7.67
Rot. Bonds7

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 24896004) 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-(diethylaminomethyl)-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-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID24896004
Molecular FormulaC25H25F9N2O2
Molecular Weight556.47 g/mol
Exact Mass556.18
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCN(CC)Cc1ccc(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/c1-4-35(5-2)12-15-6-7-18(23(26,27)28)10-17(15)13-36-14(3)21(38-22(36)37)16-8-19(24(29,30)31)11-20(9-16)25(32,33)34/h6-11,14,21H,4-5,12-13H2,1-3H3/t14-,21-/m0/s1
InChIKeyNRICLBNDFAQMFT-QKKBWIMNSA-N
XLogP7.67
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.47
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(diethylaminomethyl)-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-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 24896004) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(diethylaminomethyl)-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-(diethylaminomethyl)-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-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CCN(CC)Cc1ccc(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-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is NRICLBNDFAQMFT-QKKBWIMNSA-N. The full InChI is InChI=1S/C25H25F9N2O2/c1-4-35(5-2)12-15-6-7-18(23(26,27)28)10-17(15)13-36-14(3)21(38-22(36)37)16-8-19(24(29,30)31)11-20(9-16)25(32,33)34/h6-11,14,21H,4-5,12-13H2,1-3H3/t14-,21-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 556.47 g/mol, XLogP of 7.67, 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-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 24896004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).