6-acetamido-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

C37H37F6N5O3 — CID 53464623

IUPAC6-acetamido-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCC(=O)Nc1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2c1
InChIInChI=1S/C37H37F6N5O3/c1-23(49)44-27-10-11-31-29(21-27)32(35(50)46-34(37(41,42)43)24-6-3-2-4-7-24)30(33(45-31)25-8-5-9-26(20-25)36(38,39)40)22-47-14-12-28(13-15-47)48-16-18-51-19-17-48/h2-11,20-21,28,34H,12-19,22H2,1H3,(H,44,49)(H,46,50)/t34-/m1/s1
InChIKeyFZIGDSGSBSXFCO-UUWRZZSWSA-N
MW713.72 g/mol
LogP7.21
Rot. Bonds8

About 6-acetamido-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

6-acetamido-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (PubChem CID 53464623) has the molecular formula C37H37F6N5O3 and a molecular weight of 713.72 g/mol. Its IUPAC name is 6-acetamido-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-acetamido-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
PubChem CID53464623
Molecular FormulaC37H37F6N5O3
Molecular Weight713.72 g/mol
Exact Mass713.28
IUPAC Name6-acetamido-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCC(=O)Nc1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2c1
InChIInChI=1S/C37H37F6N5O3/c1-23(49)44-27-10-11-31-29(21-27)32(35(50)46-34(37(41,42)43)24-6-3-2-4-7-24)30(33(45-31)25-8-5-9-26(20-25)36(38,39)40)22-47-14-12-28(13-15-47)48-16-18-51-19-17-48/h2-11,20-21,28,34H,12-19,22H2,1H3,(H,44,49)(H,46,50)/t34-/m1/s1
InChIKeyFZIGDSGSBSXFCO-UUWRZZSWSA-N
XLogP7.21
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.72
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-acetamido-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The IUPAC name of 6-acetamido-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (CID 53464623) is 6-acetamido-3-[(4-morpholin-4-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 6-acetamido-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The canonical SMILES for 6-acetamido-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is CC(=O)Nc1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2c1.
What is the InChIKey of 6-acetamido-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The InChIKey is FZIGDSGSBSXFCO-UUWRZZSWSA-N. The full InChI is InChI=1S/C37H37F6N5O3/c1-23(49)44-27-10-11-31-29(21-27)32(35(50)46-34(37(41,42)43)24-6-3-2-4-7-24)30(33(45-31)25-8-5-9-26(20-25)36(38,39)40)22-47-14-12-28(13-15-47)48-16-18-51-19-17-48/h2-11,20-21,28,34H,12-19,22H2,1H3,(H,44,49)(H,46,50)/t34-/m1/s1.
What are the key properties of 6-acetamido-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
6-acetamido-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide has a molecular weight of 713.72 g/mol, XLogP of 7.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is sourced from PubChem (CID 53464623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).