1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidine-2-carboxylic acid

C14H12F3N3O2 — CID 2988833

IUPAC1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)13-18-9-5-2-1-4-8(9)11(19-13)20-7-3-6-10(20)12(21)22/h1-2,4-5,10H,3,6-7H2,(H,21,22)
InChIKeyKSUJYIKOZJYCCV-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.70
Rot. Bonds2

About 1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidine-2-carboxylic acid

1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 2988833) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID2988833
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C14H12F3N3O2/c15-14(16,17)13-18-9-5-2-1-4-8(9)11(19-13)20-7-3-6-10(20)12(21)22/h1-2,4-5,10H,3,6-7H2,(H,21,22)
InChIKeyKSUJYIKOZJYCCV-UHFFFAOYSA-N
XLogP2.70
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidine-2-carboxylic acid (CID 2988833) is 1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1c1nc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of 1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is KSUJYIKOZJYCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c15-14(16,17)13-18-9-5-2-1-4-8(9)11(19-13)20-7-3-6-10(20)12(21)22/h1-2,4-5,10H,3,6-7H2,(H,21,22).
What are the key properties of 1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidine-2-carboxylic acid?
1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 311.26 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2988833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).