1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]butane-1,4-dione

C36H46F3N5O3 — CID 18321104

IUPAC1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]butane-1,4-dione
SMILESCN1CCC(C2CCN(C(=O)C(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)Cc3ccccc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C36H46F3N5O3/c1-41-16-10-25(11-17-41)26-12-18-43(19-13-26)34(46)29(22-27-6-2-4-8-31(27)36(37,38)39)23-33(45)42-20-14-30(15-21-42)44-24-28-7-3-5-9-32(28)40-35(44)47/h2-9,25-26,29-30H,10-24H2,1H3,(H,40,47)
InChIKeyUSDRTJMZEHBESG-UHFFFAOYSA-N
MW653.79 g/mol
LogP5.87
Rot. Bonds7

About 1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]butane-1,4-dione

1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]butane-1,4-dione (PubChem CID 18321104) has the molecular formula C36H46F3N5O3 and a molecular weight of 653.79 g/mol. Its IUPAC name is 1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]butane-1,4-dione
PubChem CID18321104
Molecular FormulaC36H46F3N5O3
Molecular Weight653.79 g/mol
Exact Mass653.36
IUPAC Name1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]butane-1,4-dione
SMILESCN1CCC(C2CCN(C(=O)C(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)Cc3ccccc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C36H46F3N5O3/c1-41-16-10-25(11-17-41)26-12-18-43(19-13-26)34(46)29(22-27-6-2-4-8-31(27)36(37,38)39)23-33(45)42-20-14-30(15-21-42)44-24-28-7-3-5-9-32(28)40-35(44)47/h2-9,25-26,29-30H,10-24H2,1H3,(H,40,47)
InChIKeyUSDRTJMZEHBESG-UHFFFAOYSA-N
XLogP5.87
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]butane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]butane-1,4-dione?
The IUPAC name of 1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]butane-1,4-dione (CID 18321104) is 1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]butane-1,4-dione.
What is the SMILES notation for 1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]butane-1,4-dione?
The canonical SMILES for 1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]butane-1,4-dione is CN1CCC(C2CCN(C(=O)C(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)Cc3ccccc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]butane-1,4-dione?
The InChIKey is USDRTJMZEHBESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F3N5O3/c1-41-16-10-25(11-17-41)26-12-18-43(19-13-26)34(46)29(22-27-6-2-4-8-31(27)36(37,38)39)23-33(45)42-20-14-30(15-21-42)44-24-28-7-3-5-9-32(28)40-35(44)47/h2-9,25-26,29-30H,10-24H2,1H3,(H,40,47).
What are the key properties of 1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]butane-1,4-dione?
1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]butane-1,4-dione has a molecular weight of 653.79 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-[[2-(trifluoromethyl)phenyl]methyl]butane-1,4-dione is sourced from PubChem (CID 18321104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).