1-(4-fluorophenyl)-4-[3-[(2-methylquinolin-8-yl)oxymethyl]piperidin-1-yl]butan-1-one

C26H29FN2O2 — CID 68892891

IUPAC1-(4-fluorophenyl)-4-[3-[(2-methylquinolin-8-yl)oxymethyl]piperidin-1-yl]butan-1-one
SMILESCc1ccc2cccc(OCC3CCCN(CCCC(=O)c4ccc(F)cc4)C3)c2n1
InChIInChI=1S/C26H29FN2O2/c1-19-9-10-22-6-2-8-25(26(22)28-19)31-18-20-5-3-15-29(17-20)16-4-7-24(30)21-11-13-23(27)14-12-21/h2,6,8-14,20H,3-5,7,15-18H2,1H3
InChIKeyCTPPUWADCPKHBI-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.44
Rot. Bonds8

About 1-(4-fluorophenyl)-4-[3-[(2-methylquinolin-8-yl)oxymethyl]piperidin-1-yl]butan-1-one

1-(4-fluorophenyl)-4-[3-[(2-methylquinolin-8-yl)oxymethyl]piperidin-1-yl]butan-1-one (PubChem CID 68892891) has the molecular formula C26H29FN2O2 and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[3-[(2-methylquinolin-8-yl)oxymethyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[3-[(2-methylquinolin-8-yl)oxymethyl]piperidin-1-yl]butan-1-one
PubChem CID68892891
Molecular FormulaC26H29FN2O2
Molecular Weight420.53 g/mol
Exact Mass420.22
IUPAC Name1-(4-fluorophenyl)-4-[3-[(2-methylquinolin-8-yl)oxymethyl]piperidin-1-yl]butan-1-one
SMILESCc1ccc2cccc(OCC3CCCN(CCCC(=O)c4ccc(F)cc4)C3)c2n1
InChIInChI=1S/C26H29FN2O2/c1-19-9-10-22-6-2-8-25(26(22)28-19)31-18-20-5-3-15-29(17-20)16-4-7-24(30)21-11-13-23(27)14-12-21/h2,6,8-14,20H,3-5,7,15-18H2,1H3
InChIKeyCTPPUWADCPKHBI-UHFFFAOYSA-N
XLogP5.44
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methoxy]benzoic acid
CID 69153756
1-(4-fluorophenyl)-4-[4-(2-methylquinolin-8-yl)piperazin-1-yl]butan-1-one
CID 15541847
1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 64597984
4-chloro-1-(4-fluorophenyl)butan-1-one;1-(4-fluorophenyl)-4-[4-(2-methylquinolin-8-yl)piperazin-1-yl]butan-1-one;2-methyl-8-piperazin-1-ylquinoline
CID 157448670
2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methyl]benzenesulfonic acid
CID 87613951
1-(4-fluorophenyl)-2-[3-(methoxymethyl)piperidin-1-yl]ethanone
CID 106587715
1-(4-fluorophenyl)-4-[2-[(3-methoxyphenoxy)methyl]morpholin-4-yl]butan-1-one
CID 10110762
1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one
CID 95560254
4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride
CID 91986243
1-(4-fluorophenyl)-4-(6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl)butan-1-one
CID 76581919
[(3S)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate
CID 95560244

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[3-[(2-methylquinolin-8-yl)oxymethyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[3-[(2-methylquinolin-8-yl)oxymethyl]piperidin-1-yl]butan-1-one (CID 68892891) is 1-(4-fluorophenyl)-4-[3-[(2-methylquinolin-8-yl)oxymethyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[3-[(2-methylquinolin-8-yl)oxymethyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[3-[(2-methylquinolin-8-yl)oxymethyl]piperidin-1-yl]butan-1-one is Cc1ccc2cccc(OCC3CCCN(CCCC(=O)c4ccc(F)cc4)C3)c2n1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[3-[(2-methylquinolin-8-yl)oxymethyl]piperidin-1-yl]butan-1-one?
The InChIKey is CTPPUWADCPKHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O2/c1-19-9-10-22-6-2-8-25(26(22)28-19)31-18-20-5-3-15-29(17-20)16-4-7-24(30)21-11-13-23(27)14-12-21/h2,6,8-14,20H,3-5,7,15-18H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-[3-[(2-methylquinolin-8-yl)oxymethyl]piperidin-1-yl]butan-1-one?
1-(4-fluorophenyl)-4-[3-[(2-methylquinolin-8-yl)oxymethyl]piperidin-1-yl]butan-1-one has a molecular weight of 420.53 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[3-[(2-methylquinolin-8-yl)oxymethyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 68892891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).