N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide

C22H29FN4O2 — CID 45235384

IUPACN-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCCN(CC1CCCN(CCc2cccc(F)c2)C1)C(=O)c1ccc(=O)n(C)n1
InChIInChI=1S/C22H29FN4O2/c1-3-27(22(29)20-9-10-21(28)25(2)24-20)16-18-7-5-12-26(15-18)13-11-17-6-4-8-19(23)14-17/h4,6,8-10,14,18H,3,5,7,11-13,15-16H2,1-2H3
InChIKeyLFWKUXKVMAEXRA-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.34
Rot. Bonds7

About N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide

N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 45235384) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide
PubChem CID45235384
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC NameN-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCCN(CC1CCCN(CCc2cccc(F)c2)C1)C(=O)c1ccc(=O)n(C)n1
InChIInChI=1S/C22H29FN4O2/c1-3-27(22(29)20-9-10-21(28)25(2)24-20)16-18-7-5-12-26(15-18)13-11-17-6-4-8-19(23)14-17/h4,6,8-10,14,18H,3,5,7,11-13,15-16H2,1-2H3
InChIKeyLFWKUXKVMAEXRA-UHFFFAOYSA-N
XLogP2.34
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
CID 56701966
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CID 42393054
N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 97283913
N,5-diethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 97275993
N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylpiperidine-4-carboxamide
CID 42594720
N-ethyl-N-[[(3R)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-4-methyl-2-oxopentanamide
CID 42557076
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N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-2-imidazol-1-ylacetamide
CID 45228521
N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 45216720
6-[(3R)-3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 26333754
N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide
CID 140931186
4-chloro-N-ethyl-2-fluoro-N-[[(3R)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide (CID 45235384) is N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide is CCN(CC1CCCN(CCc2cccc(F)c2)C1)C(=O)c1ccc(=O)n(C)n1.
What is the InChIKey of N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is LFWKUXKVMAEXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-3-27(22(29)20-9-10-21(28)25(2)24-20)16-18-7-5-12-26(15-18)13-11-17-6-4-8-19(23)14-17/h4,6,8-10,14,18H,3,5,7,11-13,15-16H2,1-2H3.
What are the key properties of N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide?
N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 400.50 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 45235384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).