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

C37H41F3N4O5S — CID 53476001

IUPAC7-methoxy-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCOc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)N[C@@H](C)c3ccccc3)c2cc1S(C)(=O)=O
InChIInChI=1S/C37H41F3N4O5S/c1-24(25-8-5-4-6-9-25)41-36(45)34-29-21-33(50(3,46)47)32(48-2)22-31(29)42-35(26-10-7-11-27(20-26)37(38,39)40)30(34)23-43-14-12-28(13-15-43)44-16-18-49-19-17-44/h4-11,20-22,24,28H,12-19,23H2,1-3H3,(H,41,45)/t24-/m0/s1
InChIKeyXDBJGNAIAGBRAR-DEOSSOPVSA-N
MW710.82 g/mol
LogP6.12
Rot. Bonds9

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

7-methoxy-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 53476001) has the molecular formula C37H41F3N4O5S and a molecular weight of 710.82 g/mol. Its IUPAC name is 7-methoxy-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name7-methoxy-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID53476001
Molecular FormulaC37H41F3N4O5S
Molecular Weight710.82 g/mol
Exact Mass710.27
IUPAC Name7-methoxy-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCOc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)N[C@@H](C)c3ccccc3)c2cc1S(C)(=O)=O
InChIInChI=1S/C37H41F3N4O5S/c1-24(25-8-5-4-6-9-25)41-36(45)34-29-21-33(50(3,46)47)32(48-2)22-31(29)42-35(26-10-7-11-27(20-26)37(38,39)40)30(34)23-43-14-12-28(13-15-43)44-16-18-49-19-17-44/h4-11,20-22,24,28H,12-19,23H2,1-3H3,(H,41,45)/t24-/m0/s1
InChIKeyXDBJGNAIAGBRAR-DEOSSOPVSA-N
XLogP6.12
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.82
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 53464607
CID 53464607
CID 53465062
CID 53465062
CID 53465181
CID 53465181
CID 53320155
CID 53320155
CID 137653593
CID 137653593
CID 172460251
CID 172460251
CID 53377563
CID 53377563
CID 53464315
CID 53464315
CID 53464316
CID 53464316
CID 53464443
CID 53464443
CID 53464606
CID 53464606
CID 53464798
CID 53464798

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of 7-methoxy-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 53476001) is 7-methoxy-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 7-methoxy-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for 7-methoxy-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is COc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)N[C@@H](C)c3ccccc3)c2cc1S(C)(=O)=O.
What is the InChIKey of 7-methoxy-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is XDBJGNAIAGBRAR-DEOSSOPVSA-N. The full InChI is InChI=1S/C37H41F3N4O5S/c1-24(25-8-5-4-6-9-25)41-36(45)34-29-21-33(50(3,46)47)32(48-2)22-31(29)42-35(26-10-7-11-27(20-26)37(38,39)40)30(34)23-43-14-12-28(13-15-43)44-16-18-49-19-17-44/h4-11,20-22,24,28H,12-19,23H2,1-3H3,(H,41,45)/t24-/m0/s1.
What are the key properties of 7-methoxy-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
7-methoxy-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 710.82 g/mol, XLogP of 6.12, 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]-N-[(1S)-1-phenylethyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 53476001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).