3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-(trifluoromethyl)quinazolin-4-one;dihydrobromide

C17H20Br2F3N3O3 — CID 67873969

IUPAC3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-(trifluoromethyl)quinazolin-4-one;dihydrobromide
SMILESBr.Br.O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C17H18F3N3O3.2BrH/c18-17(19,20)10-3-4-13-12(6-10)16(26)23(9-22-13)8-11(24)7-14-15(25)2-1-5-21-14;;/h3-4,6,9,14-15,21,25H,1-2,5,7-8H2;2*1H/t14-,15+;;/m1../s1
InChIKeyMNJGRMPDORMRKU-AMTWEWDESA-N
MW531.17 g/mol
LogP2.64
Rot. Bonds4

About 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-(trifluoromethyl)quinazolin-4-one;dihydrobromide

3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-(trifluoromethyl)quinazolin-4-one;dihydrobromide (PubChem CID 67873969) has the molecular formula C17H20Br2F3N3O3 and a molecular weight of 531.17 g/mol. Its IUPAC name is 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-(trifluoromethyl)quinazolin-4-one;dihydrobromide.

Molecular Properties

Compound Name3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-(trifluoromethyl)quinazolin-4-one;dihydrobromide
PubChem CID67873969
Molecular FormulaC17H20Br2F3N3O3
Molecular Weight531.17 g/mol
Exact Mass528.98
IUPAC Name3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-(trifluoromethyl)quinazolin-4-one;dihydrobromide
SMILESBr.Br.O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C17H18F3N3O3.2BrH/c18-17(19,20)10-3-4-13-12(6-10)16(26)23(9-22-13)8-11(24)7-14-15(25)2-1-5-21-14;;/h3-4,6,9,14-15,21,25H,1-2,5,7-8H2;2*1H/t14-,15+;;/m1../s1
InChIKeyMNJGRMPDORMRKU-AMTWEWDESA-N
XLogP2.64
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.17
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-(trifluoromethyl)quinazolin-4-one;dihydrobromide?
The IUPAC name of 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-(trifluoromethyl)quinazolin-4-one;dihydrobromide (CID 67873969) is 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-(trifluoromethyl)quinazolin-4-one;dihydrobromide.
What is the SMILES notation for 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-(trifluoromethyl)quinazolin-4-one;dihydrobromide?
The canonical SMILES for 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-(trifluoromethyl)quinazolin-4-one;dihydrobromide is Br.Br.O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-(trifluoromethyl)quinazolin-4-one;dihydrobromide?
The InChIKey is MNJGRMPDORMRKU-AMTWEWDESA-N. The full InChI is InChI=1S/C17H18F3N3O3.2BrH/c18-17(19,20)10-3-4-13-12(6-10)16(26)23(9-22-13)8-11(24)7-14-15(25)2-1-5-21-14;;/h3-4,6,9,14-15,21,25H,1-2,5,7-8H2;2*1H/t14-,15+;;/m1../s1.
What are the key properties of 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-(trifluoromethyl)quinazolin-4-one;dihydrobromide?
3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-(trifluoromethyl)quinazolin-4-one;dihydrobromide has a molecular weight of 531.17 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-(trifluoromethyl)quinazolin-4-one;dihydrobromide is sourced from PubChem (CID 67873969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).