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

C39H42F6N4O2 — CID 53465063

IUPAC3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propoxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCCCOc1ccc2c(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/c1-2-22-51-30-14-15-31-33(24-30)46-35(27-12-9-13-28(23-27)38(40,41)42)32(25-48-20-16-29(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/h3,5-6,9-15,23-24,29,36H,2,4,7-8,16-22,25H2,1H3,(H,47,50)/t36-/m1/s1
InChIKeyOYLUUVBUQODASD-PSXMRANNSA-N
MW712.78 g/mol
LogP9.19
Rot. Bonds10

About 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

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 (PubChem CID 53465063) 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-propoxy-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-propoxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
PubChem CID53465063
Molecular FormulaC39H42F6N4O2
Molecular Weight712.78 g/mol
Exact Mass712.32
IUPAC Name3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propoxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCCCOc1ccc2c(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/c1-2-22-51-30-14-15-31-33(24-30)46-35(27-12-9-13-28(23-27)38(40,41)42)32(25-48-20-16-29(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/h3,5-6,9-15,23-24,29,36H,2,4,7-8,16-22,25H2,1H3,(H,47,50)/t36-/m1/s1
InChIKeyOYLUUVBUQODASD-PSXMRANNSA-N
XLogP9.19
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

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

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Related Compounds

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2-(4-Ethoxyphenyl)-4-[(4-methylpiperazin-1-yl)carbonyl]quinoline
CID 1540951
Ethyl 4-{[2-(4-ethoxyphenyl)quinolin-4-yl]carbonyl}piperazine-1-carboxylate
CID 3237815
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CID 25059487
1-Benzyl-N-(3,4-difluorobenzyl)-2-isopropyl-6-propoxy-1H-indole-3-carboxamide
CID 25059488
1-Benzyl-N-(3,4-difluorobenzyl)-6-isopropoxy-2-isopropyl-1H-indole-3-carboxamide
CID 25059745
[2-(4-Ethoxyphenyl)quinolin-4-yl](pyrrolidin-1-yl)methanone
CID 757764
4-((2-methylquinolin-4-yl)methoxy)-N-((2,4,6-trioxo-5-(1-pivaloylpiperidin-4-yl)-hexahydropyrimidin-5-yl)methyl)benzamide
CID 10129190
N-hydroxy-4-((4-((2-methylquinolin-4-yl)methoxy)benzamido)methyl)-1-pivaloylpiperidine-4-carboxamide
CID 10165477
N-((5-(1-isopropylpiperidin-4-yl)-2,4,6-trioxo-hexahydropyrimidin-5-yl)methyl)-4-((2-methylquinolin-4-yl)methoxy)benzamide
CID 10175070
N-((5-(4-isopropylpiperazin-1-yl)-2,4,6-trioxo-hexahydropyrimidin-5-yl)methyl)-4-((2-methylquinolin-4-yl)methoxy)benzamide
CID 10175077
7-Methoxy-2-phenyl-quinoline-4-carboxylic acid phenethyl-amide
CID 10177949

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1ccc2c(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-propoxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The InChIKey is OYLUUVBUQODASD-PSXMRANNSA-N. The full InChI is InChI=1S/C39H42F6N4O2/c1-2-22-51-30-14-15-31-33(24-30)46-35(27-12-9-13-28(23-27)38(40,41)42)32(25-48-20-16-29(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/h3,5-6,9-15,23-24,29,36H,2,4,7-8,16-22,25H2,1H3,(H,47,50)/t36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 712.78 g/mol, XLogP of 9.19, 10 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-propoxy-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is sourced from PubChem (CID 53465063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).