(3Z)-1-pyrimidin-2-yl-3-[[4-(trifluoromethoxy)anilino]methylidene]pyrrolidin-2-one

C16H13F3N4O2 — CID 6346341

IUPAC(3Z)-1-pyrimidin-2-yl-3-[[4-(trifluoromethoxy)anilino]methylidene]pyrrolidin-2-one
SMILESO=C1/C(=C\Nc2ccc(OC(F)(F)F)cc2)CCN1c1ncccn1
InChIInChI=1S/C16H13F3N4O2/c17-16(18,19)25-13-4-2-12(3-5-13)22-10-11-6-9-23(14(11)24)15-20-7-1-8-21-15/h1-5,7-8,10,22H,6,9H2/b11-10-
InChIKeyONDRGUOVGXTDFG-KHPPLWFESA-N
MW350.30 g/mol
LogP3.11
Rot. Bonds4

About (3Z)-1-pyrimidin-2-yl-3-[[4-(trifluoromethoxy)anilino]methylidene]pyrrolidin-2-one

(3Z)-1-pyrimidin-2-yl-3-[[4-(trifluoromethoxy)anilino]methylidene]pyrrolidin-2-one (PubChem CID 6346341) has the molecular formula C16H13F3N4O2 and a molecular weight of 350.30 g/mol. Its IUPAC name is (3Z)-1-pyrimidin-2-yl-3-[[4-(trifluoromethoxy)anilino]methylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3Z)-1-pyrimidin-2-yl-3-[[4-(trifluoromethoxy)anilino]methylidene]pyrrolidin-2-one
PubChem CID6346341
Molecular FormulaC16H13F3N4O2
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name(3Z)-1-pyrimidin-2-yl-3-[[4-(trifluoromethoxy)anilino]methylidene]pyrrolidin-2-one
SMILESO=C1/C(=C\Nc2ccc(OC(F)(F)F)cc2)CCN1c1ncccn1
InChIInChI=1S/C16H13F3N4O2/c17-16(18,19)25-13-4-2-12(3-5-13)22-10-11-6-9-23(14(11)24)15-20-7-1-8-21-15/h1-5,7-8,10,22H,6,9H2/b11-10-
InChIKeyONDRGUOVGXTDFG-KHPPLWFESA-N
XLogP3.11
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.11
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 (3Z)-1-pyrimidin-2-yl-3-[[4-(trifluoromethoxy)anilino]methylidene]pyrrolidin-2-one?
The IUPAC name of (3Z)-1-pyrimidin-2-yl-3-[[4-(trifluoromethoxy)anilino]methylidene]pyrrolidin-2-one (CID 6346341) is (3Z)-1-pyrimidin-2-yl-3-[[4-(trifluoromethoxy)anilino]methylidene]pyrrolidin-2-one.
What is the SMILES notation for (3Z)-1-pyrimidin-2-yl-3-[[4-(trifluoromethoxy)anilino]methylidene]pyrrolidin-2-one?
The canonical SMILES for (3Z)-1-pyrimidin-2-yl-3-[[4-(trifluoromethoxy)anilino]methylidene]pyrrolidin-2-one is O=C1/C(=C\Nc2ccc(OC(F)(F)F)cc2)CCN1c1ncccn1.
What is the InChIKey of (3Z)-1-pyrimidin-2-yl-3-[[4-(trifluoromethoxy)anilino]methylidene]pyrrolidin-2-one?
The InChIKey is ONDRGUOVGXTDFG-KHPPLWFESA-N. The full InChI is InChI=1S/C16H13F3N4O2/c17-16(18,19)25-13-4-2-12(3-5-13)22-10-11-6-9-23(14(11)24)15-20-7-1-8-21-15/h1-5,7-8,10,22H,6,9H2/b11-10-.
What are the key properties of (3Z)-1-pyrimidin-2-yl-3-[[4-(trifluoromethoxy)anilino]methylidene]pyrrolidin-2-one?
(3Z)-1-pyrimidin-2-yl-3-[[4-(trifluoromethoxy)anilino]methylidene]pyrrolidin-2-one has a molecular weight of 350.30 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-pyrimidin-2-yl-3-[[4-(trifluoromethoxy)anilino]methylidene]pyrrolidin-2-one is sourced from PubChem (CID 6346341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).