3-pyrrolidin-3-yl-5-(trifluoromethyl)quinazolin-4-one

C13H12F3N3O — CID 117263512

IUPAC3-pyrrolidin-3-yl-5-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2c(C(F)(F)F)cccc2ncn1C1CCNC1
InChIInChI=1S/C13H12F3N3O/c14-13(15,16)9-2-1-3-10-11(9)12(20)19(7-18-10)8-4-5-17-6-8/h1-3,7-8,17H,4-6H2
InChIKeyYSGLMUYZZLNFSB-UHFFFAOYSA-N
MW283.25 g/mol
LogP1.95
Rot. Bonds1

About 3-pyrrolidin-3-yl-5-(trifluoromethyl)quinazolin-4-one

3-pyrrolidin-3-yl-5-(trifluoromethyl)quinazolin-4-one (PubChem CID 117263512) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 3-pyrrolidin-3-yl-5-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-pyrrolidin-3-yl-5-(trifluoromethyl)quinazolin-4-one
PubChem CID117263512
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name3-pyrrolidin-3-yl-5-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2c(C(F)(F)F)cccc2ncn1C1CCNC1
InChIInChI=1S/C13H12F3N3O/c14-13(15,16)9-2-1-3-10-11(9)12(20)19(7-18-10)8-4-5-17-6-8/h1-3,7-8,17H,4-6H2
InChIKeyYSGLMUYZZLNFSB-UHFFFAOYSA-N
XLogP1.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-3-yl-5-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-pyrrolidin-3-yl-5-(trifluoromethyl)quinazolin-4-one (CID 117263512) is 3-pyrrolidin-3-yl-5-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-pyrrolidin-3-yl-5-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-pyrrolidin-3-yl-5-(trifluoromethyl)quinazolin-4-one is O=c1c2c(C(F)(F)F)cccc2ncn1C1CCNC1.
What is the InChIKey of 3-pyrrolidin-3-yl-5-(trifluoromethyl)quinazolin-4-one?
The InChIKey is YSGLMUYZZLNFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O/c14-13(15,16)9-2-1-3-10-11(9)12(20)19(7-18-10)8-4-5-17-6-8/h1-3,7-8,17H,4-6H2.
What are the key properties of 3-pyrrolidin-3-yl-5-(trifluoromethyl)quinazolin-4-one?
3-pyrrolidin-3-yl-5-(trifluoromethyl)quinazolin-4-one has a molecular weight of 283.25 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-3-yl-5-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 117263512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).