3-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-oxohexyl]-1H-quinazoline-2,4-dione

C26H28F3N3O4 — CID 121020877

IUPAC3-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-oxohexyl]-1H-quinazoline-2,4-dione
SMILESO=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H28F3N3O4/c27-26(28,29)19-8-6-7-18(17-19)25(36)12-15-31(16-13-25)22(33)11-2-1-5-14-32-23(34)20-9-3-4-10-21(20)30-24(32)35/h3-4,6-10,17,36H,1-2,5,11-16H2,(H,30,35)
InChIKeyGRAFCPNFYVQZNQ-UHFFFAOYSA-N
MW503.52 g/mol
LogP3.78
Rot. Bonds7

About 3-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-oxohexyl]-1H-quinazoline-2,4-dione

3-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-oxohexyl]-1H-quinazoline-2,4-dione (PubChem CID 121020877) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is 3-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-oxohexyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-oxohexyl]-1H-quinazoline-2,4-dione
PubChem CID121020877
Molecular FormulaC26H28F3N3O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Name3-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-oxohexyl]-1H-quinazoline-2,4-dione
SMILESO=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H28F3N3O4/c27-26(28,29)19-8-6-7-18(17-19)25(36)12-15-31(16-13-25)22(33)11-2-1-5-14-32-23(34)20-9-3-4-10-21(20)30-24(32)35/h3-4,6-10,17,36H,1-2,5,11-16H2,(H,30,35)
InChIKeyGRAFCPNFYVQZNQ-UHFFFAOYSA-N
XLogP3.78
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-oxohexyl]-1H-quinazoline-2,4-dione 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-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-oxohexyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-oxohexyl]-1H-quinazoline-2,4-dione (CID 121020877) is 3-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-oxohexyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-oxohexyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-oxohexyl]-1H-quinazoline-2,4-dione is O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-oxohexyl]-1H-quinazoline-2,4-dione?
The InChIKey is GRAFCPNFYVQZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c27-26(28,29)19-8-6-7-18(17-19)25(36)12-15-31(16-13-25)22(33)11-2-1-5-14-32-23(34)20-9-3-4-10-21(20)30-24(32)35/h3-4,6-10,17,36H,1-2,5,11-16H2,(H,30,35).
What are the key properties of 3-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-oxohexyl]-1H-quinazoline-2,4-dione?
3-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-oxohexyl]-1H-quinazoline-2,4-dione has a molecular weight of 503.52 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-oxohexyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 121020877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).