6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

C37H39F6N4O3S+ — CID 89349941

IUPAC6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(C[N+]3(C4CCNCC4)CCCCC3)c(C(=O)N[C@@H](c3ccccc3)C(F)(F)F)c2c1
InChIInChI=1S/C37H38F6N4O3S/c1-51(49,50)28-13-14-31-29(22-28)32(35(48)46-34(37(41,42)43)24-9-4-2-5-10-24)30(33(45-31)25-11-8-12-26(21-25)36(38,39)40)23-47(19-6-3-7-20-47)27-15-17-44-18-16-27/h2,4-5,8-14,21-22,27,34,44H,3,6-7,15-20,23H2,1H3/p+1/t34-/m0/s1
InChIKeyHWUVEPNSPCZSGT-UMSFTDKQSA-O
MW733.80 g/mol
LogP7.61
Rot. Bonds8

About 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (PubChem CID 89349941) has the molecular formula C37H39F6N4O3S+ and a molecular weight of 733.80 g/mol. Its IUPAC name is 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
PubChem CID89349941
Molecular FormulaC37H39F6N4O3S+
Molecular Weight733.80 g/mol
Exact Mass733.26
IUPAC Name6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(C[N+]3(C4CCNCC4)CCCCC3)c(C(=O)N[C@@H](c3ccccc3)C(F)(F)F)c2c1
InChIInChI=1S/C37H38F6N4O3S/c1-51(49,50)28-13-14-31-29(22-28)32(35(48)46-34(37(41,42)43)24-9-4-2-5-10-24)30(33(45-31)25-11-8-12-26(21-25)36(38,39)40)23-47(19-6-3-7-20-47)27-15-17-44-18-16-27/h2,4-5,8-14,21-22,27,34,44H,3,6-7,15-20,23H2,1H3/p+1/t34-/m0/s1
InChIKeyHWUVEPNSPCZSGT-UMSFTDKQSA-O
XLogP7.61
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.80
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The IUPAC name of 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (CID 89349941) is 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The canonical SMILES for 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is CS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(C[N+]3(C4CCNCC4)CCCCC3)c(C(=O)N[C@@H](c3ccccc3)C(F)(F)F)c2c1.
What is the InChIKey of 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The InChIKey is HWUVEPNSPCZSGT-UMSFTDKQSA-O. The full InChI is InChI=1S/C37H38F6N4O3S/c1-51(49,50)28-13-14-31-29(22-28)32(35(48)46-34(37(41,42)43)24-9-4-2-5-10-24)30(33(45-31)25-11-8-12-26(21-25)36(38,39)40)23-47(19-6-3-7-20-47)27-15-17-44-18-16-27/h2,4-5,8-14,21-22,27,34,44H,3,6-7,15-20,23H2,1H3/p+1/t34-/m0/s1.
What are the key properties of 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide has a molecular weight of 733.80 g/mol, XLogP of 7.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-3-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is sourced from PubChem (CID 89349941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).