3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylethyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

C37H43F3N4O5S — CID 123149924

IUPAC3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylethyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCC(C)Oc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(NCCO)CC3)c(C(=O)NC(C)c3ccccc3)c2cc1S(C)(=O)=O
InChIInChI=1S/C37H43F3N4O5S/c1-23(2)49-32-21-31-29(20-33(32)50(4,47)48)34(36(46)42-24(3)25-9-6-5-7-10-25)30(22-44-16-13-28(14-17-44)41-15-18-45)35(43-31)26-11-8-12-27(19-26)37(38,39)40/h5-12,19-21,23-24,28,41,45H,13-18,22H2,1-4H3,(H,42,46)
InChIKeyVIIGIPKVPFMMFK-UHFFFAOYSA-N
MW712.84 g/mol
LogP6.15
Rot. Bonds12

About 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylethyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylethyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 123149924) has the molecular formula C37H43F3N4O5S and a molecular weight of 712.84 g/mol. Its IUPAC name is 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylethyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylethyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID123149924
Molecular FormulaC37H43F3N4O5S
Molecular Weight712.84 g/mol
Exact Mass712.29
IUPAC Name3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylethyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCC(C)Oc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(NCCO)CC3)c(C(=O)NC(C)c3ccccc3)c2cc1S(C)(=O)=O
InChIInChI=1S/C37H43F3N4O5S/c1-23(2)49-32-21-31-29(20-33(32)50(4,47)48)34(36(46)42-24(3)25-9-6-5-7-10-25)30(22-44-16-13-28(14-17-44)41-15-18-45)35(43-31)26-11-8-12-27(19-26)37(38,39)40/h5-12,19-21,23-24,28,41,45H,13-18,22H2,1-4H3,(H,42,46)
InChIKeyVIIGIPKVPFMMFK-UHFFFAOYSA-N
XLogP6.15
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.84
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

7-ethoxy-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
CID 53465062
7-ethoxy-3-(methylsulfinyl)-2-phenyl-N-((S)-1-phenylpropyl)quinoline-4-carboxamide
CID 53320155
7-methoxy-6-methylsulfonyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
CID 53377563
7-(2-methylpropoxy)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
CID 53464315
3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
CID 53464316
7-ethoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 53464606
7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 53464983
7-methoxy-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 53464984
3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propoxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
CID 53465063
3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 53465182
N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 53465183
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylethyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylethyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 123149924) is 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylethyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylethyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylethyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is CC(C)Oc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(NCCO)CC3)c(C(=O)NC(C)c3ccccc3)c2cc1S(C)(=O)=O.
What is the InChIKey of 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylethyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is VIIGIPKVPFMMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F3N4O5S/c1-23(2)49-32-21-31-29(20-33(32)50(4,47)48)34(36(46)42-24(3)25-9-6-5-7-10-25)30(22-44-16-13-28(14-17-44)41-15-18-45)35(43-31)26-11-8-12-27(19-26)37(38,39)40/h5-12,19-21,23-24,28,41,45H,13-18,22H2,1-4H3,(H,42,46).
What are the key properties of 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylethyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylethyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 712.84 g/mol, XLogP of 6.15, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-N-(1-phenylethyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 123149924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).