1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone

C28H33ClF3N5O3 — CID 118022053

About 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone

1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone (PubChem CID 118022053) has the molecular formula C28H33ClF3N5O3 and a molecular weight of 580.05 g/mol. Its IUPAC name is 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone
• PubChem CID: 118022053
• Molecular Formula: C28H33ClF3N5O3
• Molecular Weight: 580.05 g/mol
• Exact Mass: 579.22
• IUPAC Name: 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone
• SMILES: COc1nc2ccc(C(O)(c3cnc(C)n3C)C3CN(C(C)=O)C3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C28H33ClF3N5O3/c1-16-33-12-24(35(16)3)27(39,20-13-37(14-20)17(2)38)19-5-6-23-21(11-19)25(29)22(26(34-23)40-4)15-36-9-7-18(8-10-36)28(30,31)32/h5-6,11-12,18,20,39H,7-10,13-15H2,1-4H3
• InChIKey: FJZJAZBCXLUXBG-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.05
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone?

The IUPAC name of 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone (CID 118022053) is 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone is COc1nc2ccc(C(O)(c3cnc(C)n3C)C3CN(C(C)=O)C3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1.

What is the InChIKey of 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone?

The InChIKey is FJZJAZBCXLUXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF3N5O3/c1-16-33-12-24(35(16)3)27(39,20-13-37(14-20)17(2)38)19-5-6-23-21(11-19)25(29)22(26(34-23)40-4)15-36-9-7-18(8-10-36)28(30,31)32/h5-6,11-12,18,20,39H,7-10,13-15H2,1-4H3.

What are the key properties of 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone?

1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone has a molecular weight of 580.05 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 118022053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).