(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,4,4,4-tetrafluoro-2-methyl-3-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one

C18H18F7NO3 — CID 134945711

IUPAC(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,4,4,4-tetrafluoro-2-methyl-3-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC(C)(C)[C@@H]1Cc1ccccc1)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H18F7NO3/c1-10(16(19,17(20,21)22)18(23,24)25)13(27)26-12(15(2,3)29-14(26)28)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t10-,12-/m0/s1
InChIKeyPADYERWCLTXSPM-JQWIXIFHSA-N
MW429.33 g/mol
LogP4.82
Rot. Bonds4

About (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,4,4,4-tetrafluoro-2-methyl-3-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,4,4,4-tetrafluoro-2-methyl-3-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one (PubChem CID 134945711) has the molecular formula C18H18F7NO3 and a molecular weight of 429.33 g/mol. Its IUPAC name is (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,4,4,4-tetrafluoro-2-methyl-3-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,4,4,4-tetrafluoro-2-methyl-3-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one
PubChem CID134945711
Molecular FormulaC18H18F7NO3
Molecular Weight429.33 g/mol
Exact Mass429.12
IUPAC Name(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,4,4,4-tetrafluoro-2-methyl-3-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC(C)(C)[C@@H]1Cc1ccccc1)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H18F7NO3/c1-10(16(19,17(20,21)22)18(23,24)25)13(27)26-12(15(2,3)29-14(26)28)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t10-,12-/m0/s1
InChIKeyPADYERWCLTXSPM-JQWIXIFHSA-N
XLogP4.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,4,4,4-tetrafluoro-2-methyl-3-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,4,4,4-tetrafluoro-2-methyl-3-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one (CID 134945711) is (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,4,4,4-tetrafluoro-2-methyl-3-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,4,4,4-tetrafluoro-2-methyl-3-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,4,4,4-tetrafluoro-2-methyl-3-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one is C[C@@H](C(=O)N1C(=O)OC(C)(C)[C@@H]1Cc1ccccc1)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,4,4,4-tetrafluoro-2-methyl-3-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one?
The InChIKey is PADYERWCLTXSPM-JQWIXIFHSA-N. The full InChI is InChI=1S/C18H18F7NO3/c1-10(16(19,17(20,21)22)18(23,24)25)13(27)26-12(15(2,3)29-14(26)28)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t10-,12-/m0/s1.
What are the key properties of (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,4,4,4-tetrafluoro-2-methyl-3-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,4,4,4-tetrafluoro-2-methyl-3-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one has a molecular weight of 429.33 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-5,5-dimethyl-3-[(2S)-3,4,4,4-tetrafluoro-2-methyl-3-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 134945711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).