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

C35H44F3N5O3 — CID 18321234

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

4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]butane-1,4-dione (PubChem CID 18321234) has the molecular formula C35H44F3N5O3 and a molecular weight of 639.76 g/mol. Its IUPAC name is 4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]butane-1,4-dione
• PubChem CID: 18321234
• Molecular Formula: C35H44F3N5O3
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.34
• IUPAC Name: 4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]butane-1,4-dione
• SMILES: O=C(CC(Cc1cccc(C(F)(F)F)c1)C(=O)N1CCC(C2CCNCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C35H44F3N5O3/c36-35(37,38)29-6-3-4-24(21-29)20-28(33(45)42-16-10-26(11-17-42)25-8-14-39-15-9-25)22-32(44)41-18-12-30(13-19-41)43-23-27-5-1-2-7-31(27)40-34(43)46/h1-7,21,25-26,28,30,39H,8-20,22-23H2,(H,40,46)
• InChIKey: LVRNFIIGJCGAEU-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]butane-1,4-dione?

The IUPAC name of 4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]butane-1,4-dione (CID 18321234) is 4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]butane-1,4-dione.

What is the SMILES notation for 4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]butane-1,4-dione?

The canonical SMILES for 4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]butane-1,4-dione is O=C(CC(Cc1cccc(C(F)(F)F)c1)C(=O)N1CCC(C2CCNCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1.

What is the InChIKey of 4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]butane-1,4-dione?

The InChIKey is LVRNFIIGJCGAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F3N5O3/c36-35(37,38)29-6-3-4-24(21-29)20-28(33(45)42-16-10-26(11-17-42)25-8-14-39-15-9-25)22-32(44)41-18-12-30(13-19-41)43-23-27-5-1-2-7-31(27)40-34(43)46/h1-7,21,25-26,28,30,39H,8-20,22-23H2,(H,40,46).

What are the key properties of 4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]butane-1,4-dione?

4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]butane-1,4-dione has a molecular weight of 639.76 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]butane-1,4-dione is sourced from PubChem (CID 18321234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).