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

C27H32F3N5O3 — CID 165414439

IUPAC2-[4-[4-[[2-(trifluoromethoxy)phenyl]methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(N2CCN(C(=O)c3ccc(NCc4ccccc4OC(F)(F)F)cc3)CC2)NC2CCCCC12
InChIInChI=1S/C27H32F3N5O3/c28-27(29,30)38-23-8-4-1-5-19(23)17-31-20-11-9-18(10-12-20)25(37)34-13-15-35(16-14-34)26-32-22-7-3-2-6-21(22)24(36)33-26/h1,4-5,8-12,21-22,26,31-32H,2-3,6-7,13-17H2,(H,33,36)
InChIKeyIQXQAWXQGBOJME-UHFFFAOYSA-N
MW531.58 g/mol
LogP3.52
Rot. Bonds6

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

2-[4-[4-[[2-(trifluoromethoxy)phenyl]methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 165414439) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is 2-[4-[4-[[2-(trifluoromethoxy)phenyl]methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-[[2-(trifluoromethoxy)phenyl]methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID165414439
Molecular FormulaC27H32F3N5O3
Molecular Weight531.58 g/mol
Exact Mass531.25
IUPAC Name2-[4-[4-[[2-(trifluoromethoxy)phenyl]methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(N2CCN(C(=O)c3ccc(NCc4ccccc4OC(F)(F)F)cc3)CC2)NC2CCCCC12
InChIInChI=1S/C27H32F3N5O3/c28-27(29,30)38-23-8-4-1-5-19(23)17-31-20-11-9-18(10-12-20)25(37)34-13-15-35(16-14-34)26-32-22-7-3-2-6-21(22)24(36)33-26/h1,4-5,8-12,21-22,26,31-32H,2-3,6-7,13-17H2,(H,33,36)
InChIKeyIQXQAWXQGBOJME-UHFFFAOYSA-N
XLogP3.52
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[4-[4-[(2-iodophenyl)methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 165414437
[4-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 100688289
2-[4-[4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 165414467
2-[4-[4-(3,4-difluorophenyl)-2-fluorobenzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 165414526
N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119275604
N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-2-carboxamide
CID 61254583
N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119275603
2-[4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-benzoxazole-6-carbonyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 165414617
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethoxy)phenoxy]phenyl]methanone
CID 24856046
(2S)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 61253216
[4-(cyclopentylmethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 90728867
2-[(4aR,8aS)-1,1-dioxo-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 100897065

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[2-(trifluoromethoxy)phenyl]methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-[[2-(trifluoromethoxy)phenyl]methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 165414439) is 2-[4-[4-[[2-(trifluoromethoxy)phenyl]methylamino]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-[[2-(trifluoromethoxy)phenyl]methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-[[2-(trifluoromethoxy)phenyl]methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(N2CCN(C(=O)c3ccc(NCc4ccccc4OC(F)(F)F)cc3)CC2)NC2CCCCC12.
What is the InChIKey of 2-[4-[4-[[2-(trifluoromethoxy)phenyl]methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is IQXQAWXQGBOJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O3/c28-27(29,30)38-23-8-4-1-5-19(23)17-31-20-11-9-18(10-12-20)25(37)34-13-15-35(16-14-34)26-32-22-7-3-2-6-21(22)24(36)33-26/h1,4-5,8-12,21-22,26,31-32H,2-3,6-7,13-17H2,(H,33,36).
What are the key properties of 2-[4-[4-[[2-(trifluoromethoxy)phenyl]methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[4-[4-[[2-(trifluoromethoxy)phenyl]methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 531.58 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[2-(trifluoromethoxy)phenyl]methylamino]benzoyl]piperazin-1-yl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 165414439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).