2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-(3,4,5-trifluorophenyl)quinazolin-4-one

C26H30F3N3O — CID 143174829

IUPAC2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-(3,4,5-trifluorophenyl)quinazolin-4-one
SMILESCC(C)c1nc2ccc(-c3cc(F)c(F)c(F)c3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C26H30F3N3O/c1-15(2)25-30-23-8-7-18(19-11-21(27)24(29)22(28)12-19)10-20(23)26(33)32(25)14-17-6-5-9-31(13-17)16(3)4/h7-8,10-12,15-17H,5-6,9,13-14H2,1-4H3/t17-/m0/s1
InChIKeyMBOLWVCKIHSIIH-KRWDZBQOSA-N
MW457.54 g/mol
LogP5.72
Rot. Bonds5

About 2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-(3,4,5-trifluorophenyl)quinazolin-4-one

2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-(3,4,5-trifluorophenyl)quinazolin-4-one (PubChem CID 143174829) has the molecular formula C26H30F3N3O and a molecular weight of 457.54 g/mol. Its IUPAC name is 2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-(3,4,5-trifluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-(3,4,5-trifluorophenyl)quinazolin-4-one
PubChem CID143174829
Molecular FormulaC26H30F3N3O
Molecular Weight457.54 g/mol
Exact Mass457.23
IUPAC Name2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-(3,4,5-trifluorophenyl)quinazolin-4-one
SMILESCC(C)c1nc2ccc(-c3cc(F)c(F)c(F)c3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C26H30F3N3O/c1-15(2)25-30-23-8-7-18(19-11-21(27)24(29)22(28)12-19)10-20(23)26(33)32(25)14-17-6-5-9-31(13-17)16(3)4/h7-8,10-12,15-17H,5-6,9,13-14H2,1-4H3/t17-/m0/s1
InChIKeyMBOLWVCKIHSIIH-KRWDZBQOSA-N
XLogP5.72
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-(3-fluoro-4-phenylphenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 143174780
6-(4-aminophenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 143175273
6-(2-fluorophenoxy)-2-propan-2-yl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
CID 143174930
3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one
CID 143175374
2-ethyl-6-(2-fluorophenyl)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 143175024
6-(3-methylphenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 11604467
6-[3-(hydroxymethyl)phenyl]-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
CID 143175138
6-(2,3-dichlorophenyl)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 143175087
6-(N-ethyl-4-fluoroanilino)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
CID 143175311
2-[2-fluoro-4-(2-fluoroethoxy)phenyl]-6-[(5-fluoro-2-pyridinyl)oxy]-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 135352374
3-[[1-(cyclohexylmethyl)piperidin-3-yl]methyl]-6-(4-fluorophenyl)-2-(2-methylphenyl)quinazolin-4-one
CID 143175091
5-(4-fluorophenyl)-2-(2-methylphenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]quinazolin-4-one
CID 87892228

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-(3,4,5-trifluorophenyl)quinazolin-4-one?
The IUPAC name of 2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-(3,4,5-trifluorophenyl)quinazolin-4-one (CID 143174829) is 2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-(3,4,5-trifluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-(3,4,5-trifluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-(3,4,5-trifluorophenyl)quinazolin-4-one is CC(C)c1nc2ccc(-c3cc(F)c(F)c(F)c3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1.
What is the InChIKey of 2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-(3,4,5-trifluorophenyl)quinazolin-4-one?
The InChIKey is MBOLWVCKIHSIIH-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H30F3N3O/c1-15(2)25-30-23-8-7-18(19-11-21(27)24(29)22(28)12-19)10-20(23)26(33)32(25)14-17-6-5-9-31(13-17)16(3)4/h7-8,10-12,15-17H,5-6,9,13-14H2,1-4H3/t17-/m0/s1.
What are the key properties of 2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-(3,4,5-trifluorophenyl)quinazolin-4-one?
2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-(3,4,5-trifluorophenyl)quinazolin-4-one has a molecular weight of 457.54 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-6-(3,4,5-trifluorophenyl)quinazolin-4-one is sourced from PubChem (CID 143174829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).