(3R,4S)-1-[5-[(Z)-[5-oxo-3-(trifluoromethyl)-1,2-oxazol-4-ylidene]methyl]thiophen-2-yl]pyrrolidine-3,4-dicarbonitrile

C15H9F3N4O2S — CID 172567859

IUPAC(3R,4S)-1-[5-[(Z)-[5-oxo-3-(trifluoromethyl)-1,2-oxazol-4-ylidene]methyl]thiophen-2-yl]pyrrolidine-3,4-dicarbonitrile
SMILESN#C[C@@H]1CN(c2ccc(/C=C3\C(=O)ON=C3C(F)(F)F)s2)C[C@@H]1C#N
InChIInChI=1S/C15H9F3N4O2S/c16-15(17,18)13-11(14(23)24-21-13)3-10-1-2-12(25-10)22-6-8(4-19)9(5-20)7-22/h1-3,8-9H,6-7H2/b11-3-/t8-,9+
InChIKeyIVRNTUPQZNQADN-BRAAFETOSA-N
MW366.32 g/mol
LogP2.71
Rot. Bonds2

About (3R,4S)-1-[5-[(Z)-[5-oxo-3-(trifluoromethyl)-1,2-oxazol-4-ylidene]methyl]thiophen-2-yl]pyrrolidine-3,4-dicarbonitrile

(3R,4S)-1-[5-[(Z)-[5-oxo-3-(trifluoromethyl)-1,2-oxazol-4-ylidene]methyl]thiophen-2-yl]pyrrolidine-3,4-dicarbonitrile (PubChem CID 172567859) has the molecular formula C15H9F3N4O2S and a molecular weight of 366.32 g/mol. Its IUPAC name is (3R,4S)-1-[5-[(Z)-[5-oxo-3-(trifluoromethyl)-1,2-oxazol-4-ylidene]methyl]thiophen-2-yl]pyrrolidine-3,4-dicarbonitrile.

Molecular Properties

Compound Name(3R,4S)-1-[5-[(Z)-[5-oxo-3-(trifluoromethyl)-1,2-oxazol-4-ylidene]methyl]thiophen-2-yl]pyrrolidine-3,4-dicarbonitrile
PubChem CID172567859
Molecular FormulaC15H9F3N4O2S
Molecular Weight366.32 g/mol
Exact Mass366.04
IUPAC Name(3R,4S)-1-[5-[(Z)-[5-oxo-3-(trifluoromethyl)-1,2-oxazol-4-ylidene]methyl]thiophen-2-yl]pyrrolidine-3,4-dicarbonitrile
SMILESN#C[C@@H]1CN(c2ccc(/C=C3\C(=O)ON=C3C(F)(F)F)s2)C[C@@H]1C#N
InChIInChI=1S/C15H9F3N4O2S/c16-15(17,18)13-11(14(23)24-21-13)3-10-1-2-12(25-10)22-6-8(4-19)9(5-20)7-22/h1-3,8-9H,6-7H2/b11-3-/t8-,9+
InChIKeyIVRNTUPQZNQADN-BRAAFETOSA-N
XLogP2.71
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[5-[(Z)-[5-oxo-3-(trifluoromethyl)-1,2-oxazol-4-ylidene]methyl]thiophen-2-yl]pyrrolidine-3,4-dicarbonitrile?
The IUPAC name of (3R,4S)-1-[5-[(Z)-[5-oxo-3-(trifluoromethyl)-1,2-oxazol-4-ylidene]methyl]thiophen-2-yl]pyrrolidine-3,4-dicarbonitrile (CID 172567859) is (3R,4S)-1-[5-[(Z)-[5-oxo-3-(trifluoromethyl)-1,2-oxazol-4-ylidene]methyl]thiophen-2-yl]pyrrolidine-3,4-dicarbonitrile.
What is the SMILES notation for (3R,4S)-1-[5-[(Z)-[5-oxo-3-(trifluoromethyl)-1,2-oxazol-4-ylidene]methyl]thiophen-2-yl]pyrrolidine-3,4-dicarbonitrile?
The canonical SMILES for (3R,4S)-1-[5-[(Z)-[5-oxo-3-(trifluoromethyl)-1,2-oxazol-4-ylidene]methyl]thiophen-2-yl]pyrrolidine-3,4-dicarbonitrile is N#C[C@@H]1CN(c2ccc(/C=C3\C(=O)ON=C3C(F)(F)F)s2)C[C@@H]1C#N.
What is the InChIKey of (3R,4S)-1-[5-[(Z)-[5-oxo-3-(trifluoromethyl)-1,2-oxazol-4-ylidene]methyl]thiophen-2-yl]pyrrolidine-3,4-dicarbonitrile?
The InChIKey is IVRNTUPQZNQADN-BRAAFETOSA-N. The full InChI is InChI=1S/C15H9F3N4O2S/c16-15(17,18)13-11(14(23)24-21-13)3-10-1-2-12(25-10)22-6-8(4-19)9(5-20)7-22/h1-3,8-9H,6-7H2/b11-3-/t8-,9+.
What are the key properties of (3R,4S)-1-[5-[(Z)-[5-oxo-3-(trifluoromethyl)-1,2-oxazol-4-ylidene]methyl]thiophen-2-yl]pyrrolidine-3,4-dicarbonitrile?
(3R,4S)-1-[5-[(Z)-[5-oxo-3-(trifluoromethyl)-1,2-oxazol-4-ylidene]methyl]thiophen-2-yl]pyrrolidine-3,4-dicarbonitrile has a molecular weight of 366.32 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[5-[(Z)-[5-oxo-3-(trifluoromethyl)-1,2-oxazol-4-ylidene]methyl]thiophen-2-yl]pyrrolidine-3,4-dicarbonitrile is sourced from PubChem (CID 172567859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).