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

C29H35F3N4O3 — CID 165414467

IUPAC2-[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
SMILESO=C1NC(N2CCN(C(=O)c3ccc(CCOCc4cccc(C(F)(F)F)c4)cc3)CC2)NC2CCCCC12
InChIInChI=1S/C29H35F3N4O3/c30-29(31,32)23-5-3-4-21(18-23)19-39-17-12-20-8-10-22(11-9-20)27(38)35-13-15-36(16-14-35)28-33-25-7-2-1-6-24(25)26(37)34-28/h3-5,8-11,18,24-25,28,33H,1-2,6-7,12-17,19H2,(H,34,37)
InChIKeySFCHTHZKOQLZLC-UHFFFAOYSA-N
MW544.62 g/mol
LogP3.78
Rot. Bonds7

About 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

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 (PubChem CID 165414467) has the molecular formula C29H35F3N4O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID165414467
Molecular FormulaC29H35F3N4O3
Molecular Weight544.62 g/mol
Exact Mass544.27
IUPAC Name2-[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
SMILESO=C1NC(N2CCN(C(=O)c3ccc(CCOCc4cccc(C(F)(F)F)c4)cc3)CC2)NC2CCCCC12
InChIInChI=1S/C29H35F3N4O3/c30-29(31,32)23-5-3-4-21(18-23)19-39-17-12-20-8-10-22(11-9-20)27(38)35-13-15-36(16-14-35)28-33-25-7-2-1-6-24(25)26(37)34-28/h3-5,8-11,18,24-25,28,33H,1-2,6-7,12-17,19H2,(H,34,37)
InChIKeySFCHTHZKOQLZLC-UHFFFAOYSA-N
XLogP3.78
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(4-chlorophenyl)-[(3S)-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone
CID 93223653
4-(2-phenylethoxy)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
CID 55831039
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
[3-(trifluoromethyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324281
(4-cycloheptylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 113074934
[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329612
[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329644
4-benzoyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 9467071
5-[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 95550119
2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 9021240
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NC(N2CCN(C(=O)c3ccc(CCOCc4cccc(C(F)(F)F)c4)cc3)CC2)NC2CCCCC12.
What is the InChIKey of 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?
The InChIKey is SFCHTHZKOQLZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O3/c30-29(31,32)23-5-3-4-21(18-23)19-39-17-12-20-8-10-22(11-9-20)27(38)35-13-15-36(16-14-35)28-33-25-7-2-1-6-24(25)26(37)34-28/h3-5,8-11,18,24-25,28,33H,1-2,6-7,12-17,19H2,(H,34,37).
What are the key properties of 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?
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 has a molecular weight of 544.62 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165414467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).