N-[2-(4-fluorophenyl)ethyl]-N-[[2-[(3R)-3-hydroxypiperidin-1-yl]-8-methylquinolin-3-yl]methyl]cyclobutanecarboxamide

C29H34FN3O2 — CID 42247996

IUPACN-[2-(4-fluorophenyl)ethyl]-N-[[2-[(3R)-3-hydroxypiperidin-1-yl]-8-methylquinolin-3-yl]methyl]cyclobutanecarboxamide
SMILESCc1cccc2cc(CN(CCc3ccc(F)cc3)C(=O)C3CCC3)c(N3CCC[C@@H](O)C3)nc12
InChIInChI=1S/C29H34FN3O2/c1-20-5-2-8-23-17-24(28(31-27(20)23)32-15-4-9-26(34)19-32)18-33(29(35)22-6-3-7-22)16-14-21-10-12-25(30)13-11-21/h2,5,8,10-13,17,22,26,34H,3-4,6-7,9,14-16,18-19H2,1H3/t26-/m1/s1
InChIKeyXTEZJANQFMYXOW-AREMUKBSSA-N
MW475.61 g/mol
LogP5.01
Rot. Bonds7

About N-[2-(4-fluorophenyl)ethyl]-N-[[2-[(3R)-3-hydroxypiperidin-1-yl]-8-methylquinolin-3-yl]methyl]cyclobutanecarboxamide

N-[2-(4-fluorophenyl)ethyl]-N-[[2-[(3R)-3-hydroxypiperidin-1-yl]-8-methylquinolin-3-yl]methyl]cyclobutanecarboxamide (PubChem CID 42247996) has the molecular formula C29H34FN3O2 and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-N-[[2-[(3R)-3-hydroxypiperidin-1-yl]-8-methylquinolin-3-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-N-[[2-[(3R)-3-hydroxypiperidin-1-yl]-8-methylquinolin-3-yl]methyl]cyclobutanecarboxamide
PubChem CID42247996
Molecular FormulaC29H34FN3O2
Molecular Weight475.61 g/mol
Exact Mass475.26
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-N-[[2-[(3R)-3-hydroxypiperidin-1-yl]-8-methylquinolin-3-yl]methyl]cyclobutanecarboxamide
SMILESCc1cccc2cc(CN(CCc3ccc(F)cc3)C(=O)C3CCC3)c(N3CCC[C@@H](O)C3)nc12
InChIInChI=1S/C29H34FN3O2/c1-20-5-2-8-23-17-24(28(31-27(20)23)32-15-4-9-26(34)19-32)18-33(29(35)22-6-3-7-22)16-14-21-10-12-25(30)13-11-21/h2,5,8,10-13,17,22,26,34H,3-4,6-7,9,14-16,18-19H2,1H3/t26-/m1/s1
InChIKeyXTEZJANQFMYXOW-AREMUKBSSA-N
XLogP5.01
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]acetamide
CID 45211790
(3R)-1-[3-[[2-(4-fluorophenyl)ethylamino]methyl]-8-methylquinolin-2-yl]piperidin-3-ol
CID 125175752
N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
CID 45169792
N-[2-(4-fluorophenyl)ethyl]-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]cyclopropanecarboxamide
CID 26349948
N-benzyl-N-[(2-chloro-8-methylquinolin-3-yl)methyl]cyclopropanecarboxamide
CID 1457686
N-cyclopropyl-N-[[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]-4-methylbenzamide
CID 42364369
N-[(8,9-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-N-[(4-fluorophenyl)methyl]cyclobutanecarboxamide
CID 43813550
(3R)-1-[6-methyl-3-[[methyl-[2-(1H-pyrazol-4-yl)ethyl]amino]methyl]quinolin-2-yl]piperidin-3-ol
CID 95874018
N-[(7,8-dimethyltetrazolo[1,5-a]quinolin-4-yl)methyl]-N-[(4-fluorophenyl)methyl]cyclobutanecarboxamide
CID 1459648
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N,N-dipropylpiperidine-3-carboxamide
CID 42775904
(3S)-1-(3-methylquinolin-2-yl)piperidin-3-ol
CID 95034913
1-[3-(methylaminomethyl)quinolin-2-yl]piperidin-3-ol
CID 61434840

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-N-[[2-[(3R)-3-hydroxypiperidin-1-yl]-8-methylquinolin-3-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-N-[[2-[(3R)-3-hydroxypiperidin-1-yl]-8-methylquinolin-3-yl]methyl]cyclobutanecarboxamide (CID 42247996) is N-[2-(4-fluorophenyl)ethyl]-N-[[2-[(3R)-3-hydroxypiperidin-1-yl]-8-methylquinolin-3-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-N-[[2-[(3R)-3-hydroxypiperidin-1-yl]-8-methylquinolin-3-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-N-[[2-[(3R)-3-hydroxypiperidin-1-yl]-8-methylquinolin-3-yl]methyl]cyclobutanecarboxamide is Cc1cccc2cc(CN(CCc3ccc(F)cc3)C(=O)C3CCC3)c(N3CCC[C@@H](O)C3)nc12.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-N-[[2-[(3R)-3-hydroxypiperidin-1-yl]-8-methylquinolin-3-yl]methyl]cyclobutanecarboxamide?
The InChIKey is XTEZJANQFMYXOW-AREMUKBSSA-N. The full InChI is InChI=1S/C29H34FN3O2/c1-20-5-2-8-23-17-24(28(31-27(20)23)32-15-4-9-26(34)19-32)18-33(29(35)22-6-3-7-22)16-14-21-10-12-25(30)13-11-21/h2,5,8,10-13,17,22,26,34H,3-4,6-7,9,14-16,18-19H2,1H3/t26-/m1/s1.
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-N-[[2-[(3R)-3-hydroxypiperidin-1-yl]-8-methylquinolin-3-yl]methyl]cyclobutanecarboxamide?
N-[2-(4-fluorophenyl)ethyl]-N-[[2-[(3R)-3-hydroxypiperidin-1-yl]-8-methylquinolin-3-yl]methyl]cyclobutanecarboxamide has a molecular weight of 475.61 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-N-[[2-[(3R)-3-hydroxypiperidin-1-yl]-8-methylquinolin-3-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 42247996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).