2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione

C35H44ClF3N6O3 — CID 10349666

About 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione

2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione (PubChem CID 10349666) has the molecular formula C35H44ClF3N6O3 and a molecular weight of 689.22 g/mol. Its IUPAC name is 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione
• PubChem CID: 10349666
• Molecular Formula: C35H44ClF3N6O3
• Molecular Weight: 689.22 g/mol
• Exact Mass: 688.31
• IUPAC Name: 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione
• SMILES: Nc1c(Cl)cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCNCC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C35H44ClF3N6O3/c36-29-19-22(18-28(32(29)40)35(37,38)39)17-26(33(47)44-13-7-24(8-14-44)23-5-11-41-12-6-23)20-31(46)43-15-9-27(10-16-43)45-21-25-3-1-2-4-30(25)42-34(45)48/h1-4,18-19,23-24,26-27,41H,5-17,20-21,40H2,(H,42,48)
• InChIKey: TYIRZECSWPDDFC-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 111.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.22
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione?

The IUPAC name of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione (CID 10349666) is 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione.

What is the SMILES notation for 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione?

The canonical SMILES for 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione is Nc1c(Cl)cc(CC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCNCC3)CC2)cc1C(F)(F)F.

What is the InChIKey of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione?

The InChIKey is TYIRZECSWPDDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClF3N6O3/c36-29-19-22(18-28(32(29)40)35(37,38)39)17-26(33(47)44-13-7-24(8-14-44)23-5-11-41-12-6-23)20-31(46)43-15-9-27(10-16-43)45-21-25-3-1-2-4-30(25)42-34(45)48/h1-4,18-19,23-24,26-27,41H,5-17,20-21,40H2,(H,42,48).

What are the key properties of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione?

2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione has a molecular weight of 689.22 g/mol, XLogP of 5.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 10349666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).