1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one

C17H14F3N3O2 — CID 128731486

IUPAC1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESO=C1CC2(CCN(c3nccc(C(F)(F)F)n3)C2)Oc2ccccc21
InChIInChI=1S/C17H14F3N3O2/c18-17(19,20)14-5-7-21-15(22-14)23-8-6-16(10-23)9-12(24)11-3-1-2-4-13(11)25-16/h1-5,7H,6,8-10H2
InChIKeyPIYTZNJGNRCDEI-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.11
Rot. Bonds1

About 1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one

1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one (PubChem CID 128731486) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one.

Molecular Properties

Compound Name1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
PubChem CID128731486
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESO=C1CC2(CCN(c3nccc(C(F)(F)F)n3)C2)Oc2ccccc21
InChIInChI=1S/C17H14F3N3O2/c18-17(19,20)14-5-7-21-15(22-14)23-8-6-16(10-23)9-12(24)11-3-1-2-4-13(11)25-16/h1-5,7H,6,8-10H2
InChIKeyPIYTZNJGNRCDEI-UHFFFAOYSA-N
XLogP3.11
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The IUPAC name of 1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one (CID 128731486) is 1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one.
What is the SMILES notation for 1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The canonical SMILES for 1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one is O=C1CC2(CCN(c3nccc(C(F)(F)F)n3)C2)Oc2ccccc21.
What is the InChIKey of 1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The InChIKey is PIYTZNJGNRCDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c18-17(19,20)14-5-7-21-15(22-14)23-8-6-16(10-23)9-12(24)11-3-1-2-4-13(11)25-16/h1-5,7H,6,8-10H2.
What are the key properties of 1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one has a molecular weight of 349.31 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(trifluoromethyl)pyrimidin-2-yl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one is sourced from PubChem (CID 128731486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).