4-[(3R)-3-hydroxypyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one

C20H18F3N3O2 — CID 149315513

IUPAC4-[(3R)-3-hydroxypyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
SMILESCc1ccccc1-n1c(=O)nc(N2CC[C@@H](O)C2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H18F3N3O2/c1-12-4-2-3-5-16(12)26-17-10-13(20(21,22)23)6-7-15(17)18(24-19(26)28)25-9-8-14(27)11-25/h2-7,10,14,27H,8-9,11H2,1H3/t14-/m1/s1
InChIKeyXZKWULGFCVGHOD-CQSZACIVSA-N
MW389.38 g/mol
LogP3.28
Rot. Bonds2

About 4-[(3R)-3-hydroxypyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one

4-[(3R)-3-hydroxypyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one (PubChem CID 149315513) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 4-[(3R)-3-hydroxypyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one.

Molecular Properties

Compound Name4-[(3R)-3-hydroxypyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
PubChem CID149315513
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name4-[(3R)-3-hydroxypyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
SMILESCc1ccccc1-n1c(=O)nc(N2CC[C@@H](O)C2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H18F3N3O2/c1-12-4-2-3-5-16(12)26-17-10-13(20(21,22)23)6-7-15(17)18(24-19(26)28)25-9-8-14(27)11-25/h2-7,10,14,27H,8-9,11H2,1H3/t14-/m1/s1
InChIKeyXZKWULGFCVGHOD-CQSZACIVSA-N
XLogP3.28
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-hydroxypyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
The IUPAC name of 4-[(3R)-3-hydroxypyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one (CID 149315513) is 4-[(3R)-3-hydroxypyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one.
What is the SMILES notation for 4-[(3R)-3-hydroxypyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
The canonical SMILES for 4-[(3R)-3-hydroxypyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one is Cc1ccccc1-n1c(=O)nc(N2CC[C@@H](O)C2)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 4-[(3R)-3-hydroxypyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
The InChIKey is XZKWULGFCVGHOD-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-12-4-2-3-5-16(12)26-17-10-13(20(21,22)23)6-7-15(17)18(24-19(26)28)25-9-8-14(27)11-25/h2-7,10,14,27H,8-9,11H2,1H3/t14-/m1/s1.
What are the key properties of 4-[(3R)-3-hydroxypyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
4-[(3R)-3-hydroxypyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one has a molecular weight of 389.38 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-hydroxypyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one is sourced from PubChem (CID 149315513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).