1-[3-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]phenyl]pyrrolidin-2-one

C21H16F3N3O2S — CID 24500326

IUPAC1-[3-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]phenyl]pyrrolidin-2-one
SMILESO=C(CSc1nc(C(F)(F)F)nc2ccccc12)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C21H16F3N3O2S/c22-21(23,24)20-25-16-8-2-1-7-15(16)19(26-20)30-12-17(28)13-5-3-6-14(11-13)27-10-4-9-18(27)29/h1-3,5-8,11H,4,9-10,12H2
InChIKeyKBQOSTMUGJHMJT-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.75
Rot. Bonds5

About 1-[3-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]phenyl]pyrrolidin-2-one

1-[3-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]phenyl]pyrrolidin-2-one (PubChem CID 24500326) has the molecular formula C21H16F3N3O2S and a molecular weight of 431.44 g/mol. Its IUPAC name is 1-[3-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]phenyl]pyrrolidin-2-one
PubChem CID24500326
Molecular FormulaC21H16F3N3O2S
Molecular Weight431.44 g/mol
Exact Mass431.09
IUPAC Name1-[3-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]phenyl]pyrrolidin-2-one
SMILESO=C(CSc1nc(C(F)(F)F)nc2ccccc12)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C21H16F3N3O2S/c22-21(23,24)20-25-16-8-2-1-7-15(16)19(26-20)30-12-17(28)13-5-3-6-14(11-13)27-10-4-9-18(27)29/h1-3,5-8,11H,4,9-10,12H2
InChIKeyKBQOSTMUGJHMJT-UHFFFAOYSA-N
XLogP4.75
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 24500099
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
1-[3-[2-(1-adamantylsulfanyl)acetyl]phenyl]pyrrolidin-2-one
CID 8513753
N-(2-benzamidoethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 110309392
1-[3-(1-hydroxyethenyl)phenyl]pyrrolidin-2-one
CID 70316561
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-(2-fluorophenyl)acetate
CID 8958198
2-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 24558999
4-phenacylsulfanyl-1-phenylquinazolin-2-one
CID 2329465
N-[(1R,3S)-3-ethynyl-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 170252020
N-(2-hydroxyethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 78816876
(3R)-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoic acid
CID 51521923
[2-(3-fluorophenyl)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8678174

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]phenyl]pyrrolidin-2-one (CID 24500326) is 1-[3-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]phenyl]pyrrolidin-2-one is O=C(CSc1nc(C(F)(F)F)nc2ccccc12)c1cccc(N2CCCC2=O)c1.
What is the InChIKey of 1-[3-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]phenyl]pyrrolidin-2-one?
The InChIKey is KBQOSTMUGJHMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2S/c22-21(23,24)20-25-16-8-2-1-7-15(16)19(26-20)30-12-17(28)13-5-3-6-14(11-13)27-10-4-9-18(27)29/h1-3,5-8,11H,4,9-10,12H2.
What are the key properties of 1-[3-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]phenyl]pyrrolidin-2-one?
1-[3-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]phenyl]pyrrolidin-2-one has a molecular weight of 431.44 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 24500326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).