2-[4-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C23H27F3N6O3 — CID 165414664

IUPAC2-[4-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(N2CCN(C(=O)c3ccc(-c4nc(CC(F)(F)F)no4)cc3)CC2)NC2CCCCC12
InChIInChI=1S/C23H27F3N6O3/c24-23(25,26)13-18-28-20(35-30-18)14-5-7-15(8-6-14)21(34)31-9-11-32(12-10-31)22-27-17-4-2-1-3-16(17)19(33)29-22/h5-8,16-17,22,27H,1-4,9-13H2,(H,29,33)
InChIKeyDXAOLAJDUHBDFV-UHFFFAOYSA-N
MW492.50 g/mol
LogP2.16
Rot. Bonds4

About 2-[4-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[4-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 165414664) has the molecular formula C23H27F3N6O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is 2-[4-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID165414664
Molecular FormulaC23H27F3N6O3
Molecular Weight492.50 g/mol
Exact Mass492.21
IUPAC Name2-[4-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(N2CCN(C(=O)c3ccc(-c4nc(CC(F)(F)F)no4)cc3)CC2)NC2CCCCC12
InChIInChI=1S/C23H27F3N6O3/c24-23(25,26)13-18-28-20(35-30-18)14-5-7-15(8-6-14)21(34)31-9-11-32(12-10-31)22-27-17-4-2-1-3-16(17)19(33)29-22/h5-8,16-17,22,27H,1-4,9-13H2,(H,29,33)
InChIKeyDXAOLAJDUHBDFV-UHFFFAOYSA-N
XLogP2.16
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 165414664) is 2-[4-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(N2CCN(C(=O)c3ccc(-c4nc(CC(F)(F)F)no4)cc3)CC2)NC2CCCCC12.
What is the InChIKey of 2-[4-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is DXAOLAJDUHBDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O3/c24-23(25,26)13-18-28-20(35-30-18)14-5-7-15(8-6-14)21(34)31-9-11-32(12-10-31)22-27-17-4-2-1-3-16(17)19(33)29-22/h5-8,16-17,22,27H,1-4,9-13H2,(H,29,33).
What are the key properties of 2-[4-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[4-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 492.50 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 165414664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).