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

C37H41F3N4O2 — CID 53464378

IUPAC6-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCOc1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)N[C@@H](C)c3ccccc3)c2c1
InChIInChI=1S/C37H41F3N4O2/c1-25(26-10-5-3-6-11-26)41-36(45)34-31-23-30(46-2)14-15-33(31)42-35(27-12-9-13-28(22-27)37(38,39)40)32(34)24-43-20-16-29(17-21-43)44-18-7-4-8-19-44/h3,5-6,9-15,22-23,25,29H,4,7-8,16-21,24H2,1-2H3,(H,41,45)/t25-/m0/s1
InChIKeyVRPFEOGRVQTHIM-VWLOTQADSA-N
MW630.76 g/mol
LogP7.87
Rot. Bonds8

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

6-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 53464378) has the molecular formula C37H41F3N4O2 and a molecular weight of 630.76 g/mol. Its IUPAC name is 6-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID53464378
Molecular FormulaC37H41F3N4O2
Molecular Weight630.76 g/mol
Exact Mass630.32
IUPAC Name6-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCOc1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)N[C@@H](C)c3ccccc3)c2c1
InChIInChI=1S/C37H41F3N4O2/c1-25(26-10-5-3-6-11-26)41-36(45)34-31-23-30(46-2)14-15-33(31)42-35(27-12-9-13-28(22-27)37(38,39)40)32(34)24-43-20-16-29(17-21-43)44-18-7-4-8-19-44/h3,5-6,9-15,22-23,25,29H,4,7-8,16-21,24H2,1-2H3,(H,41,45)/t25-/m0/s1
InChIKeyVRPFEOGRVQTHIM-VWLOTQADSA-N
XLogP7.87
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-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-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 53464378) is 6-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-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-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is COc1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCCCC4)CC3)c(C(=O)N[C@@H](C)c3ccccc3)c2c1.
What is the InChIKey of 6-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is VRPFEOGRVQTHIM-VWLOTQADSA-N. The full InChI is InChI=1S/C37H41F3N4O2/c1-25(26-10-5-3-6-11-26)41-36(45)34-31-23-30(46-2)14-15-33(31)42-35(27-12-9-13-28(22-27)37(38,39)40)32(34)24-43-20-16-29(17-21-43)44-18-7-4-8-19-44/h3,5-6,9-15,22-23,25,29H,4,7-8,16-21,24H2,1-2H3,(H,41,45)/t25-/m0/s1.
What are the key properties of 6-methoxy-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
6-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 630.76 g/mol, XLogP of 7.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-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 53464378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).