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

C39H42F6N4O2 — CID 53464316

IUPAC3-[(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
SMILESCC(C)Oc1ccc2c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C39H42F6N4O2/c1-25(2)51-30-14-15-31-33(23-30)46-35(27-12-9-13-28(22-27)38(40,41)42)32(24-48-20-16-29(17-21-48)49-18-7-4-8-19-49)34(31)37(50)47-36(39(43,44)45)26-10-5-3-6-11-26/h3,5-6,9-15,22-23,25,29,36H,4,7-8,16-21,24H2,1-2H3,(H,47,50)/t36-/m1/s1
InChIKeyJKUXPMFTYYGIFJ-PSXMRANNSA-N
MW712.78 g/mol
LogP9.19
Rot. Bonds9

About 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

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 (PubChem CID 53464316) has the molecular formula C39H42F6N4O2 and a molecular weight of 712.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID53464316
Molecular FormulaC39H42F6N4O2
Molecular Weight712.78 g/mol
Exact Mass712.32
IUPAC Name3-[(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
SMILESCC(C)Oc1ccc2c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C39H42F6N4O2/c1-25(2)51-30-14-15-31-33(23-30)46-35(27-12-9-13-28(22-27)38(40,41)42)32(24-48-20-16-29(17-21-48)49-18-7-4-8-19-49)34(31)37(50)47-36(39(43,44)45)26-10-5-3-6-11-26/h3,5-6,9-15,22-23,25,29,36H,4,7-8,16-21,24H2,1-2H3,(H,47,50)/t36-/m1/s1
InChIKeyJKUXPMFTYYGIFJ-PSXMRANNSA-N
XLogP9.19
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.78
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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CID 10165477
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CID 10175070
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CID 10177949
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CID 10270385
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CID 10278105
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CID 10290029
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CID 10312268
CID 10312268

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1ccc2c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1.
What is the InChIKey of 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?
The InChIKey is JKUXPMFTYYGIFJ-PSXMRANNSA-N. The full InChI is InChI=1S/C39H42F6N4O2/c1-25(2)51-30-14-15-31-33(23-30)46-35(27-12-9-13-28(22-27)38(40,41)42)32(24-48-20-16-29(17-21-48)49-18-7-4-8-19-49)34(31)37(50)47-36(39(43,44)45)26-10-5-3-6-11-26/h3,5-6,9-15,22-23,25,29,36H,4,7-8,16-21,24H2,1-2H3,(H,47,50)/t36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 712.78 g/mol, XLogP of 9.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53464316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).