3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-quinazoline-2,4-dione

C29H29F2N3O2 — CID 54670854

IUPAC3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H29F2N3O2/c30-22-11-7-20(8-12-22)25(21-9-13-23(31)14-10-21)5-3-17-33-18-15-24(16-19-33)34-28(35)26-4-1-2-6-27(26)32-29(34)36/h1-2,4,6-14,24-25H,3,5,15-19H2,(H,32,36)
InChIKeyKLDLWVNZZOPMKS-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.22
Rot. Bonds7

About 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-quinazoline-2,4-dione

3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-quinazoline-2,4-dione (PubChem CID 54670854) has the molecular formula C29H29F2N3O2 and a molecular weight of 489.57 g/mol. Its IUPAC name is 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-quinazoline-2,4-dione
PubChem CID54670854
Molecular FormulaC29H29F2N3O2
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H29F2N3O2/c30-22-11-7-20(8-12-22)25(21-9-13-23(31)14-10-21)5-3-17-33-18-15-24(16-19-33)34-28(35)26-4-1-2-6-27(26)32-29(34)36/h1-2,4,6-14,24-25H,3,5,15-19H2,(H,32,36)
InChIKeyKLDLWVNZZOPMKS-UHFFFAOYSA-N
XLogP5.22
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-quinazoline-2,4-dione (CID 54670854) is 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-quinazoline-2,4-dione is O=c1[nH]c2ccccc2c(=O)n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-quinazoline-2,4-dione?
The InChIKey is KLDLWVNZZOPMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O2/c30-22-11-7-20(8-12-22)25(21-9-13-23(31)14-10-21)5-3-17-33-18-15-24(16-19-33)34-28(35)26-4-1-2-6-27(26)32-29(34)36/h1-2,4,6-14,24-25H,3,5,15-19H2,(H,32,36).
What are the key properties of 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-quinazoline-2,4-dione?
3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-quinazoline-2,4-dione has a molecular weight of 489.57 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 54670854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).