3-(4-hydroxyphenyl)-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one

C26H24F3N3O3 — CID 162615029

IUPAC3-(4-hydroxyphenyl)-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one
SMILESO=C1c2ccccc2NC2(CCN(Cc3ccccc3OC(F)(F)F)CC2)N1c1ccc(O)cc1
InChIInChI=1S/C26H24F3N3O3/c27-26(28,29)35-23-8-4-1-5-18(23)17-31-15-13-25(14-16-31)30-22-7-3-2-6-21(22)24(34)32(25)19-9-11-20(33)12-10-19/h1-12,30,33H,13-17H2
InChIKeyFKHQURDIXALTDF-UHFFFAOYSA-N
MW483.49 g/mol
LogP5.36
Rot. Bonds4

About 3-(4-hydroxyphenyl)-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one

3-(4-hydroxyphenyl)-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one (PubChem CID 162615029) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one
PubChem CID162615029
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Name3-(4-hydroxyphenyl)-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one
SMILESO=C1c2ccccc2NC2(CCN(Cc3ccccc3OC(F)(F)F)CC2)N1c1ccc(O)cc1
InChIInChI=1S/C26H24F3N3O3/c27-26(28,29)35-23-8-4-1-5-18(23)17-31-15-13-25(14-16-31)30-22-7-3-2-6-21(22)24(34)32(25)19-9-11-20(33)12-10-19/h1-12,30,33H,13-17H2
InChIKeyFKHQURDIXALTDF-UHFFFAOYSA-N
XLogP5.36
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-amino-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-2-(4-propan-2-ylphenyl)ethanone;hydrochloride
CID 159041313
1-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
CID 61057074
(3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135110194
1-[2-[[4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]amino]phenyl]ethanone
CID 144675541
(9aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 98743088
(3aR,6aS)-5-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120661033
7-chloro-1-methyl-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]
CID 121468905
1-pyrrolidin-3-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 154900642
4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 65065655
(2R)-5-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 66645103
(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172660698
(3aS,6aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045208

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one?
The IUPAC name of 3-(4-hydroxyphenyl)-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one (CID 162615029) is 3-(4-hydroxyphenyl)-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one.
What is the SMILES notation for 3-(4-hydroxyphenyl)-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one?
The canonical SMILES for 3-(4-hydroxyphenyl)-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one is O=C1c2ccccc2NC2(CCN(Cc3ccccc3OC(F)(F)F)CC2)N1c1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one?
The InChIKey is FKHQURDIXALTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c27-26(28,29)35-23-8-4-1-5-18(23)17-31-15-13-25(14-16-31)30-22-7-3-2-6-21(22)24(34)32(25)19-9-11-20(33)12-10-19/h1-12,30,33H,13-17H2.
What are the key properties of 3-(4-hydroxyphenyl)-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one?
3-(4-hydroxyphenyl)-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one has a molecular weight of 483.49 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1H-quinazoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 162615029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).