3-[1-[(2,4-difluoro-3-methoxyphenyl)-fluoromethyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one

C27H26F3N3O2 — CID 174446525

IUPAC3-[1-[(2,4-difluoro-3-methoxyphenyl)-fluoromethyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one
SMILESCOc1c(F)ccc(C(F)N2CCC(N3C(=O)Nc4ccccc4C3c3ccccc3)CC2)c1F
InChIInChI=1S/C27H26F3N3O2/c1-35-25-21(28)12-11-20(23(25)29)26(30)32-15-13-18(14-16-32)33-24(17-7-3-2-4-8-17)19-9-5-6-10-22(19)31-27(33)34/h2-12,18,24,26H,13-16H2,1H3,(H,31,34)
InChIKeyRFVXOLXYICXYIT-UHFFFAOYSA-N
MW481.52 g/mol
LogP6.04
Rot. Bonds5

About 3-[1-[(2,4-difluoro-3-methoxyphenyl)-fluoromethyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one

3-[1-[(2,4-difluoro-3-methoxyphenyl)-fluoromethyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one (PubChem CID 174446525) has the molecular formula C27H26F3N3O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is 3-[1-[(2,4-difluoro-3-methoxyphenyl)-fluoromethyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-[1-[(2,4-difluoro-3-methoxyphenyl)-fluoromethyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one
PubChem CID174446525
Molecular FormulaC27H26F3N3O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name3-[1-[(2,4-difluoro-3-methoxyphenyl)-fluoromethyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one
SMILESCOc1c(F)ccc(C(F)N2CCC(N3C(=O)Nc4ccccc4C3c3ccccc3)CC2)c1F
InChIInChI=1S/C27H26F3N3O2/c1-35-25-21(28)12-11-20(23(25)29)26(30)32-15-13-18(14-16-32)33-24(17-7-3-2-4-8-17)19-9-5-6-10-22(19)31-27(33)34/h2-12,18,24,26H,13-16H2,1H3,(H,31,34)
InChIKeyRFVXOLXYICXYIT-UHFFFAOYSA-N
XLogP6.04
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 3-[1-[(2,4-difluoro-3-methoxyphenyl)-fluoromethyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-difluoro-3-methoxyphenyl)-fluoromethyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-[1-[(2,4-difluoro-3-methoxyphenyl)-fluoromethyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one (CID 174446525) is 3-[1-[(2,4-difluoro-3-methoxyphenyl)-fluoromethyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-[1-[(2,4-difluoro-3-methoxyphenyl)-fluoromethyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-[1-[(2,4-difluoro-3-methoxyphenyl)-fluoromethyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one is COc1c(F)ccc(C(F)N2CCC(N3C(=O)Nc4ccccc4C3c3ccccc3)CC2)c1F.
What is the InChIKey of 3-[1-[(2,4-difluoro-3-methoxyphenyl)-fluoromethyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one?
The InChIKey is RFVXOLXYICXYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O2/c1-35-25-21(28)12-11-20(23(25)29)26(30)32-15-13-18(14-16-32)33-24(17-7-3-2-4-8-17)19-9-5-6-10-22(19)31-27(33)34/h2-12,18,24,26H,13-16H2,1H3,(H,31,34).
What are the key properties of 3-[1-[(2,4-difluoro-3-methoxyphenyl)-fluoromethyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one?
3-[1-[(2,4-difluoro-3-methoxyphenyl)-fluoromethyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one has a molecular weight of 481.52 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-difluoro-3-methoxyphenyl)-fluoromethyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 174446525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).