3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

C23H31FN4O2 — CID 45216048

IUPAC3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
SMILESO=C(CCC1CCN(Cc2cn[nH]c2-c2cccc(F)c2)CC1)NCC1CCCO1
InChIInChI=1S/C23H31FN4O2/c24-20-4-1-3-18(13-20)23-19(14-26-27-23)16-28-10-8-17(9-11-28)6-7-22(29)25-15-21-5-2-12-30-21/h1,3-4,13-14,17,21H,2,5-12,15-16H2,(H,25,29)(H,26,27)
InChIKeyKFLYPUBPHRNOQA-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.50
Rot. Bonds8

About 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 45216048) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID45216048
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
SMILESO=C(CCC1CCN(Cc2cn[nH]c2-c2cccc(F)c2)CC1)NCC1CCCO1
InChIInChI=1S/C23H31FN4O2/c24-20-4-1-3-18(13-20)23-19(14-26-27-23)16-28-10-8-17(9-11-28)6-7-22(29)25-15-21-5-2-12-30-21/h1,3-4,13-14,17,21H,2,5-12,15-16H2,(H,25,29)(H,26,27)
InChIKeyKFLYPUBPHRNOQA-UHFFFAOYSA-N
XLogP3.50
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(cyclobutylmethyl){[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}(tetrahydrofuran-2-ylmethyl)amine
CID 16189956
ethyl 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate
CID 16190101
ethyl 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-2-carboxylate
CID 16191558
4-[(1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)carbonyl]morpholine
CID 16190916
N-(2-morpholin-4-ylethyl)-5-phenyl-1H-pyrazole-4-carboxamide
CID 162658317
US11077113, Example 17
CID 162533427
2-(4-fluorobenzyl)-4-[(3-methyl-1H-pyrazol-4-yl)carbonyl]morpholine
CID 45227096
[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-(2-methylmorpholin-4-yl)methanone
CID 45864181
[3-(4-Fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(oxolan-2-yl)methanone
CID 53185493
2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1-morpholin-4-yl-2-phenylethanone
CID 56820908
(3S*,4R*)-3-methoxy-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-4-amine
CID 56877456
[4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 71836806

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide (CID 45216048) is 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide is O=C(CCC1CCN(Cc2cn[nH]c2-c2cccc(F)c2)CC1)NCC1CCCO1.
What is the InChIKey of 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is KFLYPUBPHRNOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2/c24-20-4-1-3-18(13-20)23-19(14-26-27-23)16-28-10-8-17(9-11-28)6-7-22(29)25-15-21-5-2-12-30-21/h1,3-4,13-14,17,21H,2,5-12,15-16H2,(H,25,29)(H,26,27).
What are the key properties of 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide?
3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 414.53 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 45216048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).