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

C37H40F6N4O5S — CID 123207310

IUPAC3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
SMILESCC(C)Oc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(NCCO)CC3)c(C(=O)NC(c3ccccc3)C(F)(F)F)c2cc1S(C)(=O)=O
InChIInChI=1S/C37H40F6N4O5S/c1-22(2)52-30-20-29-27(19-31(30)53(3,50)51)32(35(49)46-34(37(41,42)43)23-8-5-4-6-9-23)28(21-47-15-12-26(13-16-47)44-14-17-48)33(45-29)24-10-7-11-25(18-24)36(38,39)40/h4-11,18-20,22,26,34,44,48H,12-17,21H2,1-3H3,(H,46,49)
InChIKeyRLERAFZSOKWVCG-UHFFFAOYSA-N
MW766.81 g/mol
LogP6.69
Rot. Bonds12

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

3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide (PubChem CID 123207310) has the molecular formula C37H40F6N4O5S and a molecular weight of 766.81 g/mol. Its IUPAC name is 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
PubChem CID123207310
Molecular FormulaC37H40F6N4O5S
Molecular Weight766.81 g/mol
Exact Mass766.26
IUPAC Name3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
SMILESCC(C)Oc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(NCCO)CC3)c(C(=O)NC(c3ccccc3)C(F)(F)F)c2cc1S(C)(=O)=O
InChIInChI=1S/C37H40F6N4O5S/c1-22(2)52-30-20-29-27(19-31(30)53(3,50)51)32(35(49)46-34(37(41,42)43)23-8-5-4-6-9-23)28(21-47-15-12-26(13-16-47)44-14-17-48)33(45-29)24-10-7-11-25(18-24)36(38,39)40/h4-11,18-20,22,26,34,44,48H,12-17,21H2,1-3H3,(H,46,49)
InChIKeyRLERAFZSOKWVCG-UHFFFAOYSA-N
XLogP6.69
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.81
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide?
The IUPAC name of 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide (CID 123207310) is 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide.
What is the SMILES notation for 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide?
The canonical SMILES for 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide is CC(C)Oc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(NCCO)CC3)c(C(=O)NC(c3ccccc3)C(F)(F)F)c2cc1S(C)(=O)=O.
What is the InChIKey of 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide?
The InChIKey is RLERAFZSOKWVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F6N4O5S/c1-22(2)52-30-20-29-27(19-31(30)53(3,50)51)32(35(49)46-34(37(41,42)43)23-8-5-4-6-9-23)28(21-47-15-12-26(13-16-47)44-14-17-48)33(45-29)24-10-7-11-25(18-24)36(38,39)40/h4-11,18-20,22,26,34,44,48H,12-17,21H2,1-3H3,(H,46,49).
What are the key properties of 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide?
3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-6-methylsulfonyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide has a molecular weight of 766.81 g/mol, XLogP of 6.69, 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-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide is sourced from PubChem (CID 123207310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).