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

C39H41F6N5O3 — CID 53464624

IUPAC6-(2-methylpropanoylamino)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCC(C)C(=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/C39H41F6N5O3/c1-24(2)36(51)46-28-11-12-32-30(22-28)33(37(52)48-35(39(43,44)45)25-7-4-3-5-8-25)31(34(47-32)26-9-6-10-27(21-26)38(40,41)42)23-49-15-13-29(14-16-49)50-17-19-53-20-18-50/h3-12,21-22,24,29,35H,13-20,23H2,1-2H3,(H,46,51)(H,48,52)/t35-/m1/s1
InChIKeyNNIHVKUURNMVGU-PGUFJCEWSA-N
MW741.78 g/mol
LogP7.85
Rot. Bonds9

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

6-(2-methylpropanoylamino)-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 53464624) has the molecular formula C39H41F6N5O3 and a molecular weight of 741.78 g/mol. Its IUPAC name is 6-(2-methylpropanoylamino)-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-(2-methylpropanoylamino)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
PubChem CID53464624
Molecular FormulaC39H41F6N5O3
Molecular Weight741.78 g/mol
Exact Mass741.31
IUPAC Name6-(2-methylpropanoylamino)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCC(C)C(=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/C39H41F6N5O3/c1-24(2)36(51)46-28-11-12-32-30(22-28)33(37(52)48-35(39(43,44)45)25-7-4-3-5-8-25)31(34(47-32)26-9-6-10-27(21-26)38(40,41)42)23-49-15-13-29(14-16-49)50-17-19-53-20-18-50/h3-12,21-22,24,29,35H,13-20,23H2,1-2H3,(H,46,51)(H,48,52)/t35-/m1/s1
InChIKeyNNIHVKUURNMVGU-PGUFJCEWSA-N
XLogP7.85
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.78
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropanoylamino)-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-(2-methylpropanoylamino)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (CID 53464624) is 6-(2-methylpropanoylamino)-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-(2-methylpropanoylamino)-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-(2-methylpropanoylamino)-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(C)C(=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-(2-methylpropanoylamino)-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 NNIHVKUURNMVGU-PGUFJCEWSA-N. The full InChI is InChI=1S/C39H41F6N5O3/c1-24(2)36(51)46-28-11-12-32-30(22-28)33(37(52)48-35(39(43,44)45)25-7-4-3-5-8-25)31(34(47-32)26-9-6-10-27(21-26)38(40,41)42)23-49-15-13-29(14-16-49)50-17-19-53-20-18-50/h3-12,21-22,24,29,35H,13-20,23H2,1-2H3,(H,46,51)(H,48,52)/t35-/m1/s1.
What are the key properties of 6-(2-methylpropanoylamino)-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
6-(2-methylpropanoylamino)-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 741.78 g/mol, XLogP of 7.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropanoylamino)-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 53464624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).