1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C31H29ClF6N4O4 — CID 131735027

About 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 131735027) has the molecular formula C31H29ClF6N4O4 and a molecular weight of 671.04 g/mol. Its IUPAC name is 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 131735027
• Molecular Formula: C31H29ClF6N4O4
• Molecular Weight: 671.04 g/mol
• Exact Mass: 670.18
• IUPAC Name: 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N1CCC(C(O)(c2ccc3nc(C(F)(F)F)c(Cc4ccccc4)c(Cl)c3c2)c2cncn2C)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H28ClF3N4O2.C2HF3O2/c1-18(38)37-12-10-20(11-13-37)28(39,25-16-34-17-36(25)2)21-8-9-24-22(15-21)26(30)23(27(35-24)29(31,32)33)14-19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-9,15-17,20,39H,10-14H2,1-2H3;(H,6,7)
• InChIKey: LZBHRTRXJGKGBK-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 108.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.04
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 131735027) is 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCC(C(O)(c2ccc3nc(C(F)(F)F)c(Cc4ccccc4)c(Cl)c3c2)c2cncn2C)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is LZBHRTRXJGKGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O2.C2HF3O2/c1-18(38)37-12-10-20(11-13-37)28(39,25-16-34-17-36(25)2)21-8-9-24-22(15-21)26(30)23(27(35-24)29(31,32)33)14-19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-9,15-17,20,39H,10-14H2,1-2H3;(H,6,7).

What are the key properties of 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 671.04 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-benzyl-4-chloro-2-(trifluoromethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131735027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).