(4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one

C20H17ClF3NO4 — CID 11683353

IUPAC(4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@@H]([C@@H](O)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C20H17ClF3NO4/c21-14-8-6-13(7-9-14)17(26)16(20(22,23)24)18(27)25-15(11-29-19(25)28)10-12-4-2-1-3-5-12/h1-9,15-17,26H,10-11H2/t15-,16+,17-/m0/s1
InChIKeyMDJFAFLKVPEOSF-BBWFWOEESA-N
MW427.81 g/mol
LogP4.14
Rot. Bonds5

About (4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one (PubChem CID 11683353) has the molecular formula C20H17ClF3NO4 and a molecular weight of 427.81 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one
PubChem CID11683353
Molecular FormulaC20H17ClF3NO4
Molecular Weight427.81 g/mol
Exact Mass427.08
IUPAC Name(4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@@H]([C@@H](O)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C20H17ClF3NO4/c21-14-8-6-13(7-9-14)17(26)16(20(22,23)24)18(27)25-15(11-29-19(25)28)10-12-4-2-1-3-5-12/h1-9,15-17,26H,10-11H2/t15-,16+,17-/m0/s1
InChIKeyMDJFAFLKVPEOSF-BBWFWOEESA-N
XLogP4.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one (CID 11683353) is (4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@@H]([C@@H](O)c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one?
The InChIKey is MDJFAFLKVPEOSF-BBWFWOEESA-N. The full InChI is InChI=1S/C20H17ClF3NO4/c21-14-8-6-13(7-9-14)17(26)16(20(22,23)24)18(27)25-15(11-29-19(25)28)10-12-4-2-1-3-5-12/h1-9,15-17,26H,10-11H2/t15-,16+,17-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 427.81 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11683353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).