8-hydroxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

C27H26F3N3O3 — CID 24989178

IUPAC8-hydroxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2c(O)cccc2C(c2ccccc2)N1C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C27H26F3N3O3/c28-27(29,30)36-21-9-4-6-18(16-21)17-32-14-12-20(13-15-32)33-25(19-7-2-1-3-8-19)22-10-5-11-23(34)24(22)31-26(33)35/h1-11,16,20,25,34H,12-15,17H2,(H,31,35)
InChIKeyOUPAHMJEYSSTCR-UHFFFAOYSA-N
MW497.52 g/mol
LogP5.89
Rot. Bonds5

About 8-hydroxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one

8-hydroxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (PubChem CID 24989178) has the molecular formula C27H26F3N3O3 and a molecular weight of 497.52 g/mol. Its IUPAC name is 8-hydroxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name8-hydroxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
PubChem CID24989178
Molecular FormulaC27H26F3N3O3
Molecular Weight497.52 g/mol
Exact Mass497.19
IUPAC Name8-hydroxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2c(O)cccc2C(c2ccccc2)N1C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C27H26F3N3O3/c28-27(29,30)36-21-9-4-6-18(16-21)17-32-14-12-20(13-15-32)33-25(19-7-2-1-3-8-19)22-10-5-11-23(34)24(22)31-26(33)35/h1-11,16,20,25,34H,12-15,17H2,(H,31,35)
InChIKeyOUPAHMJEYSSTCR-UHFFFAOYSA-N
XLogP5.89
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 8-hydroxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one (CID 24989178) is 8-hydroxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 8-hydroxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 8-hydroxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is O=C1Nc2c(O)cccc2C(c2ccccc2)N1C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of 8-hydroxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
The InChIKey is OUPAHMJEYSSTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3/c28-27(29,30)36-21-9-4-6-18(16-21)17-32-14-12-20(13-15-32)33-25(19-7-2-1-3-8-19)22-10-5-11-23(34)24(22)31-26(33)35/h1-11,16,20,25,34H,12-15,17H2,(H,31,35).
What are the key properties of 8-hydroxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one?
8-hydroxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one has a molecular weight of 497.52 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 24989178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).