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

C20H13F9INO3 — CID 86603425

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(OC(F)(F)F)ccc1I
InChIInChI=1S/C20H13F9INO3/c1-9-16(10-4-12(18(21,22)23)7-13(5-10)19(24,25)26)33-17(32)31(9)8-11-6-14(2-3-15(11)30)34-20(27,28)29/h2-7,9,16H,8H2,1H3/t9-,16-/m0/s1
InChIKeyHTPWROCPSMCFLH-FVMDXXJSSA-N
MW613.21 g/mol
LogP7.31
Rot. Bonds4

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 86603425) has the molecular formula C20H13F9INO3 and a molecular weight of 613.21 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID86603425
Molecular FormulaC20H13F9INO3
Molecular Weight613.21 g/mol
Exact Mass612.98
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(OC(F)(F)F)ccc1I
InChIInChI=1S/C20H13F9INO3/c1-9-16(10-4-12(18(21,22)23)7-13(5-10)19(24,25)26)33-17(32)31(9)8-11-6-14(2-3-15(11)30)34-20(27,28)29/h2-7,9,16H,8H2,1H3/t9-,16-/m0/s1
InChIKeyHTPWROCPSMCFLH-FVMDXXJSSA-N
XLogP7.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.21
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 86603425) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)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-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is C[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(OC(F)(F)F)ccc1I.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is HTPWROCPSMCFLH-FVMDXXJSSA-N. The full InChI is InChI=1S/C20H13F9INO3/c1-9-16(10-4-12(18(21,22)23)7-13(5-10)19(24,25)26)33-17(32)31(9)8-11-6-14(2-3-15(11)30)34-20(27,28)29/h2-7,9,16H,8H2,1H3/t9-,16-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 613.21 g/mol, XLogP of 7.31, 4 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-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 86603425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).