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

C37H38F6N4O5S — CID 53475893

IUPAC7-methoxy-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCOc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2cc1S(C)(=O)=O
InChIInChI=1S/C37H38F6N4O5S/c1-51-30-21-29-27(20-31(30)53(2,49)50)32(35(48)45-34(37(41,42)43)23-7-4-3-5-8-23)28(33(44-29)24-9-6-10-25(19-24)36(38,39)40)22-46-13-11-26(12-14-46)47-15-17-52-18-16-47/h3-10,19-21,26,34H,11-18,22H2,1-2H3,(H,45,48)/t34-/m1/s1
InChIKeyNWLFYDXCSNOMOD-UUWRZZSWSA-N
MW764.79 g/mol
LogP6.66
Rot. Bonds9

About 7-methoxy-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

7-methoxy-6-methylsulfonyl-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 53475893) has the molecular formula C37H38F6N4O5S and a molecular weight of 764.79 g/mol. Its IUPAC name is 7-methoxy-6-methylsulfonyl-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 Name7-methoxy-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
PubChem CID53475893
Molecular FormulaC37H38F6N4O5S
Molecular Weight764.79 g/mol
Exact Mass764.25
IUPAC Name7-methoxy-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCOc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2cc1S(C)(=O)=O
InChIInChI=1S/C37H38F6N4O5S/c1-51-30-21-29-27(20-31(30)53(2,49)50)32(35(48)45-34(37(41,42)43)23-7-4-3-5-8-23)28(33(44-29)24-9-6-10-25(19-24)36(38,39)40)22-46-13-11-26(12-14-46)47-15-17-52-18-16-47/h3-10,19-21,26,34H,11-18,22H2,1-2H3,(H,45,48)/t34-/m1/s1
InChIKeyNWLFYDXCSNOMOD-UUWRZZSWSA-N
XLogP6.66
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.79
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-methylsulfonyl-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 7-methoxy-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (CID 53475893) is 7-methoxy-6-methylsulfonyl-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 7-methoxy-6-methylsulfonyl-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 7-methoxy-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is COc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2cc1S(C)(=O)=O.
What is the InChIKey of 7-methoxy-6-methylsulfonyl-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 NWLFYDXCSNOMOD-UUWRZZSWSA-N. The full InChI is InChI=1S/C37H38F6N4O5S/c1-51-30-21-29-27(20-31(30)53(2,49)50)32(35(48)45-34(37(41,42)43)23-7-4-3-5-8-23)28(33(44-29)24-9-6-10-25(19-24)36(38,39)40)22-46-13-11-26(12-14-46)47-15-17-52-18-16-47/h3-10,19-21,26,34H,11-18,22H2,1-2H3,(H,45,48)/t34-/m1/s1.
What are the key properties of 7-methoxy-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
7-methoxy-6-methylsulfonyl-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 764.79 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-methylsulfonyl-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 53475893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).