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

C38H43F3N4O4S — CID 53475892

IUPAC7-methoxy-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCOc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)N[C@@H](C)c3ccccc3)c2cc1S(C)(=O)=O
InChIInChI=1S/C38H43F3N4O4S/c1-25(26-11-6-4-7-12-26)42-37(46)35-30-22-34(50(3,47)48)33(49-2)23-32(30)43-36(27-13-10-14-28(21-27)38(39,40)41)31(35)24-44-19-15-29(16-20-44)45-17-8-5-9-18-45/h4,6-7,10-14,21-23,25,29H,5,8-9,15-20,24H2,1-3H3,(H,42,46)/t25-/m0/s1
InChIKeyWICMDADAEMAUCO-VWLOTQADSA-N
MW708.85 g/mol
LogP7.27
Rot. Bonds9

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

7-methoxy-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 53475892) has the molecular formula C38H43F3N4O4S and a molecular weight of 708.85 g/mol. Its IUPAC name is 7-methoxy-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name7-methoxy-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID53475892
Molecular FormulaC38H43F3N4O4S
Molecular Weight708.85 g/mol
Exact Mass708.30
IUPAC Name7-methoxy-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCOc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)N[C@@H](C)c3ccccc3)c2cc1S(C)(=O)=O
InChIInChI=1S/C38H43F3N4O4S/c1-25(26-11-6-4-7-12-26)42-37(46)35-30-22-34(50(3,47)48)33(49-2)23-32(30)43-36(27-13-10-14-28(21-27)38(39,40)41)31(35)24-44-19-15-29(16-20-44)45-17-8-5-9-18-45/h4,6-7,10-14,21-23,25,29H,5,8-9,15-20,24H2,1-3H3,(H,42,46)/t25-/m0/s1
InChIKeyWICMDADAEMAUCO-VWLOTQADSA-N
XLogP7.27
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.85
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of 7-methoxy-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 53475892) is 7-methoxy-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 7-methoxy-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for 7-methoxy-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is COc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)N[C@@H](C)c3ccccc3)c2cc1S(C)(=O)=O.
What is the InChIKey of 7-methoxy-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is WICMDADAEMAUCO-VWLOTQADSA-N. The full InChI is InChI=1S/C38H43F3N4O4S/c1-25(26-11-6-4-7-12-26)42-37(46)35-30-22-34(50(3,47)48)33(49-2)23-32(30)43-36(27-13-10-14-28(21-27)38(39,40)41)31(35)24-44-19-15-29(16-20-44)45-17-8-5-9-18-45/h4,6-7,10-14,21-23,25,29H,5,8-9,15-20,24H2,1-3H3,(H,42,46)/t25-/m0/s1.
What are the key properties of 7-methoxy-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
7-methoxy-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 708.85 g/mol, XLogP of 7.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-methylsulfonyl-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 53475892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).