3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]-8-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

C37H40F6N4O3S — CID 118520129

IUPAC3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]-8-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCC(C)CN(C)C1CCN(Cc2c(-c3cccc(C(F)(F)F)c3)nc3c(S(C)(=O)=O)cccc3c2C(=O)N[C@H](c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C37H40F6N4O3S/c1-23(2)21-46(3)27-16-18-47(19-17-27)22-29-31(35(48)45-34(37(41,42)43)24-10-6-5-7-11-24)28-14-9-15-30(51(4,49)50)33(28)44-32(29)25-12-8-13-26(20-25)36(38,39)40/h5-15,20,23,27,34H,16-19,21-22H2,1-4H3,(H,45,48)/t34-/m1/s1
InChIKeyQDHJXBXOZYNQST-UUWRZZSWSA-N
MW734.81 g/mol
LogP7.91
Rot. Bonds10

About 3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]-8-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]-8-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (PubChem CID 118520129) has the molecular formula C37H40F6N4O3S and a molecular weight of 734.81 g/mol. Its IUPAC name is 3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]-8-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]-8-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
PubChem CID118520129
Molecular FormulaC37H40F6N4O3S
Molecular Weight734.81 g/mol
Exact Mass734.27
IUPAC Name3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]-8-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCC(C)CN(C)C1CCN(Cc2c(-c3cccc(C(F)(F)F)c3)nc3c(S(C)(=O)=O)cccc3c2C(=O)N[C@H](c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C37H40F6N4O3S/c1-23(2)21-46(3)27-16-18-47(19-17-27)22-29-31(35(48)45-34(37(41,42)43)24-10-6-5-7-11-24)28-14-9-15-30(51(4,49)50)33(28)44-32(29)25-12-8-13-26(20-25)36(38,39)40/h5-15,20,23,27,34H,16-19,21-22H2,1-4H3,(H,45,48)/t34-/m1/s1
InChIKeyQDHJXBXOZYNQST-UUWRZZSWSA-N
XLogP7.91
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.81
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]-8-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The IUPAC name of 3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]-8-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (CID 118520129) is 3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]-8-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.
What is the SMILES notation for 3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]-8-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The canonical SMILES for 3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]-8-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is CC(C)CN(C)C1CCN(Cc2c(-c3cccc(C(F)(F)F)c3)nc3c(S(C)(=O)=O)cccc3c2C(=O)N[C@H](c2ccccc2)C(F)(F)F)CC1.
What is the InChIKey of 3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]-8-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The InChIKey is QDHJXBXOZYNQST-UUWRZZSWSA-N. The full InChI is InChI=1S/C37H40F6N4O3S/c1-23(2)21-46(3)27-16-18-47(19-17-27)22-29-31(35(48)45-34(37(41,42)43)24-10-6-5-7-11-24)28-14-9-15-30(51(4,49)50)33(28)44-32(29)25-12-8-13-26(20-25)36(38,39)40/h5-15,20,23,27,34H,16-19,21-22H2,1-4H3,(H,45,48)/t34-/m1/s1.
What are the key properties of 3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]-8-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]-8-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide has a molecular weight of 734.81 g/mol, XLogP of 7.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]-8-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is sourced from PubChem (CID 118520129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).