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

C39H45F3N4O4S — CID 53476002

IUPAC6-ethylsulfonyl-7-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCCS(=O)(=O)c1cc2c(C(=O)N[C@@H](C)c3ccccc3)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1OC
InChIInChI=1S/C39H45F3N4O4S/c1-4-51(48,49)35-23-31-33(24-34(35)50-3)44-37(28-14-11-15-29(22-28)39(40,41)42)32(36(31)38(47)43-26(2)27-12-7-5-8-13-27)25-45-20-16-30(17-21-45)46-18-9-6-10-19-46/h5,7-8,11-15,22-24,26,30H,4,6,9-10,16-21,25H2,1-3H3,(H,43,47)/t26-/m0/s1
InChIKeyTYASUZAFXLTWOR-SANMLTNESA-N
MW722.87 g/mol
LogP7.66
Rot. Bonds10

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

6-ethylsulfonyl-7-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 53476002) has the molecular formula C39H45F3N4O4S and a molecular weight of 722.87 g/mol. Its IUPAC name is 6-ethylsulfonyl-7-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-ethylsulfonyl-7-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID53476002
Molecular FormulaC39H45F3N4O4S
Molecular Weight722.87 g/mol
Exact Mass722.31
IUPAC Name6-ethylsulfonyl-7-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCCS(=O)(=O)c1cc2c(C(=O)N[C@@H](C)c3ccccc3)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1OC
InChIInChI=1S/C39H45F3N4O4S/c1-4-51(48,49)35-23-31-33(24-34(35)50-3)44-37(28-14-11-15-29(22-28)39(40,41)42)32(36(31)38(47)43-26(2)27-12-7-5-8-13-27)25-45-20-16-30(17-21-45)46-18-9-6-10-19-46/h5,7-8,11-15,22-24,26,30H,4,6,9-10,16-21,25H2,1-3H3,(H,43,47)/t26-/m0/s1
InChIKeyTYASUZAFXLTWOR-SANMLTNESA-N
XLogP7.66
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.87
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-ethylsulfonyl-7-methoxy-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 6-ethylsulfonyl-7-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of 6-ethylsulfonyl-7-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 53476002) is 6-ethylsulfonyl-7-methoxy-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 6-ethylsulfonyl-7-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for 6-ethylsulfonyl-7-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is CCS(=O)(=O)c1cc2c(C(=O)N[C@@H](C)c3ccccc3)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1OC.
What is the InChIKey of 6-ethylsulfonyl-7-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is TYASUZAFXLTWOR-SANMLTNESA-N. The full InChI is InChI=1S/C39H45F3N4O4S/c1-4-51(48,49)35-23-31-33(24-34(35)50-3)44-37(28-14-11-15-29(22-28)39(40,41)42)32(36(31)38(47)43-26(2)27-12-7-5-8-13-27)25-45-20-16-30(17-21-45)46-18-9-6-10-19-46/h5,7-8,11-15,22-24,26,30H,4,6,9-10,16-21,25H2,1-3H3,(H,43,47)/t26-/m0/s1.
What are the key properties of 6-ethylsulfonyl-7-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
6-ethylsulfonyl-7-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 722.87 g/mol, XLogP of 7.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-7-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 53476002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).