5-[(1S)-3,4-dichlorocyclohexyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one

C17H18Cl2F3NO3 — CID 143501579

IUPAC5-[(1S)-3,4-dichlorocyclohexyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one
SMILESO=C1OC([C@H]2CCC(Cl)C(Cl)C2)CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H18Cl2F3NO3/c18-13-6-3-11(7-14(13)19)15-9-23(16(24)25-15)8-10-1-4-12(5-2-10)26-17(20,21)22/h1-2,4-5,11,13-15H,3,6-9H2/t11-,13?,14?,15?/m0/s1
InChIKeyJPGWFRJQYYBZFL-WXPVAWKNSA-N
MW412.24 g/mol
LogP4.92
Rot. Bonds4

About 5-[(1S)-3,4-dichlorocyclohexyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one

5-[(1S)-3,4-dichlorocyclohexyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 143501579) has the molecular formula C17H18Cl2F3NO3 and a molecular weight of 412.24 g/mol. Its IUPAC name is 5-[(1S)-3,4-dichlorocyclohexyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[(1S)-3,4-dichlorocyclohexyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one
PubChem CID143501579
Molecular FormulaC17H18Cl2F3NO3
Molecular Weight412.24 g/mol
Exact Mass411.06
IUPAC Name5-[(1S)-3,4-dichlorocyclohexyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one
SMILESO=C1OC([C@H]2CCC(Cl)C(Cl)C2)CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H18Cl2F3NO3/c18-13-6-3-11(7-14(13)19)15-9-23(16(24)25-15)8-10-1-4-12(5-2-10)26-17(20,21)22/h1-2,4-5,11,13-15H,3,6-9H2/t11-,13?,14?,15?/m0/s1
InChIKeyJPGWFRJQYYBZFL-WXPVAWKNSA-N
XLogP4.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-3,4-dichlorocyclohexyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-[(1S)-3,4-dichlorocyclohexyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one (CID 143501579) is 5-[(1S)-3,4-dichlorocyclohexyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[(1S)-3,4-dichlorocyclohexyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[(1S)-3,4-dichlorocyclohexyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one is O=C1OC([C@H]2CCC(Cl)C(Cl)C2)CN1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-[(1S)-3,4-dichlorocyclohexyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is JPGWFRJQYYBZFL-WXPVAWKNSA-N. The full InChI is InChI=1S/C17H18Cl2F3NO3/c18-13-6-3-11(7-14(13)19)15-9-23(16(24)25-15)8-10-1-4-12(5-2-10)26-17(20,21)22/h1-2,4-5,11,13-15H,3,6-9H2/t11-,13?,14?,15?/m0/s1.
What are the key properties of 5-[(1S)-3,4-dichlorocyclohexyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one?
5-[(1S)-3,4-dichlorocyclohexyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 412.24 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-3,4-dichlorocyclohexyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 143501579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).