[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

C24H21Cl2F3N6O — CID 59796688

About [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 59796688) has the molecular formula C24H21Cl2F3N6O and a molecular weight of 537.37 g/mol. Its IUPAC name is [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
• PubChem CID: 59796688
• Molecular Formula: C24H21Cl2F3N6O
• Molecular Weight: 537.37 g/mol
• Exact Mass: 536.11
• IUPAC Name: [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
• SMILES: CC(Nc1ncnc2cc(C(=O)N3CCC(C(F)(F)F)CC3)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C24H21Cl2F3N6O/c1-12(21-33-18-3-2-14(25)8-20(18)34-21)32-22-16-9-17(26)15(10-19(16)30-11-31-22)23(36)35-6-4-13(5-7-35)24(27,28)29/h2-3,8-13H,4-7H2,1H3,(H,33,34)(H,30,31,32)
• InChIKey: GZUUQETYPRUHNE-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.37
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?

The IUPAC name of [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (CID 59796688) is [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.

What is the SMILES notation for [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?

The canonical SMILES for [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is CC(Nc1ncnc2cc(C(=O)N3CCC(C(F)(F)F)CC3)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1.

What is the InChIKey of [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?

The InChIKey is GZUUQETYPRUHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F3N6O/c1-12(21-33-18-3-2-14(25)8-20(18)34-21)32-22-16-9-17(26)15(10-19(16)30-11-31-22)23(36)35-6-4-13(5-7-35)24(27,28)29/h2-3,8-13H,4-7H2,1H3,(H,33,34)(H,30,31,32).

What are the key properties of [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?

[6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 537.37 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]quinazolin-7-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 59796688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).