2-propan-2-yl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-one

C27H32F3N3O2 — CID 143174808

IUPAC2-propan-2-yl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-one
SMILESCC(C)c1nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2c(=O)n1CC1CCCN(C(C)C)C1
InChIInChI=1S/C27H32F3N3O2/c1-17(2)25-31-24-11-10-21(20-8-5-9-22(13-20)35-27(28,29)30)14-23(24)26(34)33(25)16-19-7-6-12-32(15-19)18(3)4/h5,8-11,13-14,17-19H,6-7,12,15-16H2,1-4H3
InChIKeyHTJUPROZVMYJRY-UHFFFAOYSA-N
MW487.57 g/mol
LogP6.21
Rot. Bonds6

About 2-propan-2-yl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-one

2-propan-2-yl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-one (PubChem CID 143174808) has the molecular formula C27H32F3N3O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 2-propan-2-yl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-propan-2-yl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-one
PubChem CID143174808
Molecular FormulaC27H32F3N3O2
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Name2-propan-2-yl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-one
SMILESCC(C)c1nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2c(=O)n1CC1CCCN(C(C)C)C1
InChIInChI=1S/C27H32F3N3O2/c1-17(2)25-31-24-11-10-21(20-8-5-9-22(13-20)35-27(28,29)30)14-23(24)26(34)33(25)16-19-7-6-12-32(15-19)18(3)4/h5,8-11,13-14,17-19H,6-7,12,15-16H2,1-4H3
InChIKeyHTJUPROZVMYJRY-UHFFFAOYSA-N
XLogP6.21
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-propan-2-yl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-one with MolForge

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Related Compounds

Yil781
CID 23631116
(S)-6-(4-fluorophenoxy)-3-((1-isopropylpiperidin-3-yl)methyl)-2-o-tolylquinazolin-4(3H)-one
CID 23631112
6-(4-fluorophenoxy)-3-[(1-isopropylpiperidin-3-yl)methyl]-2-(2-methylphenyl)quinazolin-4(3H)-one
CID 23631385
2-(6-(3-((dimethylamino)methyl)phenyl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3(4H)-yl)-N-isopropylacetamide
CID 24900844
2-(4-(1-cyclobutylpiperidin-4-yloxy)phenyl)-3-methyl-8-(trifluoromethyl)quinazolin-4(3H)-one
CID 44563137
(6aS)-2-(4-methoxyphenyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 9948473
3-[(4-fluorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-6-carboxamide
CID 10237938
3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methylphenyl)-6-(trifluoromethoxy)quinazolin-4(3H)-one
CID 11698007
2-(6-(5-((dimethylamino)methyl)-2-fluorophenyl)-2-(3-methoxyphenyl)-4-oxoquinazolin-3(4H)-yl)-N-isopropylacetamide
CID 11854509
2-(6-(3-((dimethylamino)methyl)phenyl)-2-(3-methoxyphenyl)-4-oxoquinazolin-3(4H)-yl)-N-isopropylacetamide
CID 11854759
6-(4-fluorophenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 23631117
3-[(1-ethylpiperidin-3-yl)methyl]-6-methoxy-2-(2-methoxyphenyl)quinazolin-4(3H)-one
CID 23631383

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-one?
The IUPAC name of 2-propan-2-yl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-one (CID 143174808) is 2-propan-2-yl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-propan-2-yl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-one?
The canonical SMILES for 2-propan-2-yl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-one is CC(C)c1nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2c(=O)n1CC1CCCN(C(C)C)C1.
What is the InChIKey of 2-propan-2-yl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-one?
The InChIKey is HTJUPROZVMYJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O2/c1-17(2)25-31-24-11-10-21(20-8-5-9-22(13-20)35-27(28,29)30)14-23(24)26(34)33(25)16-19-7-6-12-32(15-19)18(3)4/h5,8-11,13-14,17-19H,6-7,12,15-16H2,1-4H3.
What are the key properties of 2-propan-2-yl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-one?
2-propan-2-yl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-one has a molecular weight of 487.57 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-6-[3-(trifluoromethoxy)phenyl]quinazolin-4-one is sourced from PubChem (CID 143174808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).