3-[(7-chloroquinazolin-4-yl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C15H14ClF3N4O — CID 133302756

IUPAC3-[(7-chloroquinazolin-4-yl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN(c1ncnc2cc(Cl)ccc12)C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C15H14ClF3N4O/c1-22(12-4-5-23(14(12)24)7-15(17,18)19)13-10-3-2-9(16)6-11(10)20-8-21-13/h2-3,6,8,12H,4-5,7H2,1H3
InChIKeyBRPPTZXAZFGNKE-UHFFFAOYSA-N
MW358.75 g/mol
LogP2.88
Rot. Bonds3

About 3-[(7-chloroquinazolin-4-yl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[(7-chloroquinazolin-4-yl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 133302756) has the molecular formula C15H14ClF3N4O and a molecular weight of 358.75 g/mol. Its IUPAC name is 3-[(7-chloroquinazolin-4-yl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(7-chloroquinazolin-4-yl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID133302756
Molecular FormulaC15H14ClF3N4O
Molecular Weight358.75 g/mol
Exact Mass358.08
IUPAC Name3-[(7-chloroquinazolin-4-yl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN(c1ncnc2cc(Cl)ccc12)C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C15H14ClF3N4O/c1-22(12-4-5-23(14(12)24)7-15(17,18)19)13-10-3-2-9(16)6-11(10)20-8-21-13/h2-3,6,8,12H,4-5,7H2,1H3
InChIKeyBRPPTZXAZFGNKE-UHFFFAOYSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.75
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloroquinazolin-4-yl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[(7-chloroquinazolin-4-yl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 133302756) is 3-[(7-chloroquinazolin-4-yl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[(7-chloroquinazolin-4-yl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[(7-chloroquinazolin-4-yl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CN(c1ncnc2cc(Cl)ccc12)C1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of 3-[(7-chloroquinazolin-4-yl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is BRPPTZXAZFGNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4O/c1-22(12-4-5-23(14(12)24)7-15(17,18)19)13-10-3-2-9(16)6-11(10)20-8-21-13/h2-3,6,8,12H,4-5,7H2,1H3.
What are the key properties of 3-[(7-chloroquinazolin-4-yl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[(7-chloroquinazolin-4-yl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 358.75 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloroquinazolin-4-yl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 133302756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).