7-(2-methylpropoxy)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

C40H44F6N4O2 — CID 53464315

IUPAC7-(2-methylpropoxy)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCC(C)COc1ccc2c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C40H44F6N4O2/c1-26(2)25-52-31-14-15-32-34(23-31)47-36(28-12-9-13-29(22-28)39(41,42)43)33(24-49-20-16-30(17-21-49)50-18-7-4-8-19-50)35(32)38(51)48-37(40(44,45)46)27-10-5-3-6-11-27/h3,5-6,9-15,22-23,26,30,37H,4,7-8,16-21,24-25H2,1-2H3,(H,48,51)/t37-/m1/s1
InChIKeyVDMYLWPUXJOVML-DIPNUNPCSA-N
MW726.81 g/mol
LogP9.44
Rot. Bonds10

About 7-(2-methylpropoxy)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

7-(2-methylpropoxy)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (PubChem CID 53464315) has the molecular formula C40H44F6N4O2 and a molecular weight of 726.81 g/mol. Its IUPAC name is 7-(2-methylpropoxy)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name7-(2-methylpropoxy)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
PubChem CID53464315
Molecular FormulaC40H44F6N4O2
Molecular Weight726.81 g/mol
Exact Mass726.34
IUPAC Name7-(2-methylpropoxy)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCC(C)COc1ccc2c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C40H44F6N4O2/c1-26(2)25-52-31-14-15-32-34(23-31)47-36(28-12-9-13-29(22-28)39(41,42)43)33(24-49-20-16-30(17-21-49)50-18-7-4-8-19-50)35(32)38(51)48-37(40(44,45)46)27-10-5-3-6-11-27/h3,5-6,9-15,22-23,26,30,37H,4,7-8,16-21,24-25H2,1-2H3,(H,48,51)/t37-/m1/s1
InChIKeyVDMYLWPUXJOVML-DIPNUNPCSA-N
XLogP9.44
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.81
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(2-methylpropoxy)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide with MolForge

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Related Compounds

(3R,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide
CID 44446357
(3S,4S)-N-hydroxy-3-(4-((2-methylquinolin-4-yl)methoxy)benzamido)piperidine-4-carboxamide
CID 44446358
2-(4-Ethoxyphenyl)-4-[(4-methylpiperazin-1-yl)carbonyl]quinoline
CID 1540951
1-benzyl-N-(3,4-difluorobenzyl)-6-ethoxy-2-isopropyl-1H-indole-3-carboxamide
CID 25059487
1-Benzyl-N-(3,4-difluorobenzyl)-2-isopropyl-6-propoxy-1H-indole-3-carboxamide
CID 25059488
1-Benzyl-N-(3,4-difluorobenzyl)-6-isopropoxy-2-isopropyl-1H-indole-3-carboxamide
CID 25059745
4-((2-methylquinolin-4-yl)methoxy)-N-((2,4,6-trioxo-5-(1-pivaloylpiperidin-4-yl)-hexahydropyrimidin-5-yl)methyl)benzamide
CID 10129190
N-hydroxy-4-((4-((2-methylquinolin-4-yl)methoxy)benzamido)methyl)-1-pivaloylpiperidine-4-carboxamide
CID 10165477
N-((5-(1-isopropylpiperidin-4-yl)-2,4,6-trioxo-hexahydropyrimidin-5-yl)methyl)-4-((2-methylquinolin-4-yl)methoxy)benzamide
CID 10175070
7-Methoxy-2-phenyl-quinoline-4-carboxylic acid phenethyl-amide
CID 10177949
N-((5-(1-methylpiperidin-4-yl)-2,4,6-trioxo-hexahydropyrimidin-5-yl)methyl)-4-((2-methylquinolin-4-yl)methoxy)benzamide
CID 10218128
7-Methoxy-2-phenyl-quinoline-4-carboxylic acid benzylamide
CID 10270385

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylpropoxy)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The IUPAC name of 7-(2-methylpropoxy)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (CID 53464315) is 7-(2-methylpropoxy)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.
What is the SMILES notation for 7-(2-methylpropoxy)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The canonical SMILES for 7-(2-methylpropoxy)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is CC(C)COc1ccc2c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1.
What is the InChIKey of 7-(2-methylpropoxy)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The InChIKey is VDMYLWPUXJOVML-DIPNUNPCSA-N. The full InChI is InChI=1S/C40H44F6N4O2/c1-26(2)25-52-31-14-15-32-34(23-31)47-36(28-12-9-13-29(22-28)39(41,42)43)33(24-49-20-16-30(17-21-49)50-18-7-4-8-19-50)35(32)38(51)48-37(40(44,45)46)27-10-5-3-6-11-27/h3,5-6,9-15,22-23,26,30,37H,4,7-8,16-21,24-25H2,1-2H3,(H,48,51)/t37-/m1/s1.
What are the key properties of 7-(2-methylpropoxy)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
7-(2-methylpropoxy)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide has a molecular weight of 726.81 g/mol, XLogP of 9.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylpropoxy)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is sourced from PubChem (CID 53464315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).