6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid

C44H48F9N5O4 — CID 53464937

IUPAC6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOC1CCN(c2ccc3nc(-c4cccc(C(F)(F)F)c4)c(CN4CCC(N5CCCCC5)CC4)c(C(=O)NC(c4ccccc4)C(F)(F)F)c3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C42H47F6N5O2.C2HF3O2/c1-55-33-17-23-53(24-18-33)32-13-14-36-34(26-32)37(40(54)50-39(42(46,47)48)28-9-4-2-5-10-28)35(38(49-36)29-11-8-12-30(25-29)41(43,44)45)27-51-21-15-31(16-22-51)52-19-6-3-7-20-52;3-2(4,5)1(6)7/h2,4-5,8-14,25-26,31,33,39H,3,6-7,15-24,27H2,1H3,(H,50,54);(H,6,7)
InChIKeyVDZYSJUHQKUVDX-UHFFFAOYSA-N
MW881.88 g/mol
LogP9.65
Rot. Bonds9

About 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid

6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53464937) has the molecular formula C44H48F9N5O4 and a molecular weight of 881.88 g/mol. Its IUPAC name is 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53464937
Molecular FormulaC44H48F9N5O4
Molecular Weight881.88 g/mol
Exact Mass881.36
IUPAC Name6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOC1CCN(c2ccc3nc(-c4cccc(C(F)(F)F)c4)c(CN4CCC(N5CCCCC5)CC4)c(C(=O)NC(c4ccccc4)C(F)(F)F)c3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C42H47F6N5O2.C2HF3O2/c1-55-33-17-23-53(24-18-33)32-13-14-36-34(26-32)37(40(54)50-39(42(46,47)48)28-9-4-2-5-10-28)35(38(49-36)29-11-8-12-30(25-29)41(43,44)45)27-51-21-15-31(16-22-51)52-19-6-3-7-20-52;3-2(4,5)1(6)7/h2,4-5,8-14,25-26,31,33,39H,3,6-7,15-24,27H2,1H3,(H,50,54);(H,6,7)
InChIKeyVDZYSJUHQKUVDX-UHFFFAOYSA-N
XLogP9.65
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.88
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid (CID 53464937) is 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid is COC1CCN(c2ccc3nc(-c4cccc(C(F)(F)F)c4)c(CN4CCC(N5CCCCC5)CC4)c(C(=O)NC(c4ccccc4)C(F)(F)F)c3c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VDZYSJUHQKUVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F6N5O2.C2HF3O2/c1-55-33-17-23-53(24-18-33)32-13-14-36-34(26-32)37(40(54)50-39(42(46,47)48)28-9-4-2-5-10-28)35(38(49-36)29-11-8-12-30(25-29)41(43,44)45)27-51-21-15-31(16-22-51)52-19-6-3-7-20-52;3-2(4,5)1(6)7/h2,4-5,8-14,25-26,31,33,39H,3,6-7,15-24,27H2,1H3,(H,50,54);(H,6,7).
What are the key properties of 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 881.88 g/mol, XLogP of 9.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxypiperidin-1-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53464937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).