(4S)-4-benzyl-3-[(Z)-4,4,4-trifluoro-3-(4-methoxyanilino)but-2-enoyl]-1,3-oxazolidin-2-one

C21H19F3N2O4 — CID 102328779

IUPAC(4S)-4-benzyl-3-[(Z)-4,4,4-trifluoro-3-(4-methoxyanilino)but-2-enoyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(N/C(=C\C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O4/c1-29-17-9-7-15(8-10-17)25-18(21(22,23)24)12-19(27)26-16(13-30-20(26)28)11-14-5-3-2-4-6-14/h2-10,12,16,25H,11,13H2,1H3/b18-12-/t16-/m0/s1
InChIKeyOJZOFXRMEJJMQF-JIHKLPAASA-N
MW420.39 g/mol
LogP4.14
Rot. Bonds6

About (4S)-4-benzyl-3-[(Z)-4,4,4-trifluoro-3-(4-methoxyanilino)but-2-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(Z)-4,4,4-trifluoro-3-(4-methoxyanilino)but-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 102328779) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(Z)-4,4,4-trifluoro-3-(4-methoxyanilino)but-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(Z)-4,4,4-trifluoro-3-(4-methoxyanilino)but-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID102328779
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name(4S)-4-benzyl-3-[(Z)-4,4,4-trifluoro-3-(4-methoxyanilino)but-2-enoyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(N/C(=C\C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O4/c1-29-17-9-7-15(8-10-17)25-18(21(22,23)24)12-19(27)26-16(13-30-20(26)28)11-14-5-3-2-4-6-14/h2-10,12,16,25H,11,13H2,1H3/b18-12-/t16-/m0/s1
InChIKeyOJZOFXRMEJJMQF-JIHKLPAASA-N
XLogP4.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(Z)-4,4,4-trifluoro-3-(4-methoxyanilino)but-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(Z)-4,4,4-trifluoro-3-(4-methoxyanilino)but-2-enoyl]-1,3-oxazolidin-2-one (CID 102328779) is (4S)-4-benzyl-3-[(Z)-4,4,4-trifluoro-3-(4-methoxyanilino)but-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(Z)-4,4,4-trifluoro-3-(4-methoxyanilino)but-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(Z)-4,4,4-trifluoro-3-(4-methoxyanilino)but-2-enoyl]-1,3-oxazolidin-2-one is COc1ccc(N/C(=C\C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (4S)-4-benzyl-3-[(Z)-4,4,4-trifluoro-3-(4-methoxyanilino)but-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is OJZOFXRMEJJMQF-JIHKLPAASA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-29-17-9-7-15(8-10-17)25-18(21(22,23)24)12-19(27)26-16(13-30-20(26)28)11-14-5-3-2-4-6-14/h2-10,12,16,25H,11,13H2,1H3/b18-12-/t16-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(Z)-4,4,4-trifluoro-3-(4-methoxyanilino)but-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(Z)-4,4,4-trifluoro-3-(4-methoxyanilino)but-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 420.39 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(Z)-4,4,4-trifluoro-3-(4-methoxyanilino)but-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102328779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).