N-(3-chloro-4-fluorophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide

C20H18ClFN4OS — CID 20947279

IUPACN-(3-chloro-4-fluorophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ccc(-c3cccs3)nn2)CC1
InChIInChI=1S/C20H18ClFN4OS/c21-15-12-14(3-4-16(15)22)23-20(27)13-7-9-26(10-8-13)19-6-5-17(24-25-19)18-2-1-11-28-18/h1-6,11-13H,7-10H2,(H,23,27)
InChIKeyRMKXAMZVXAHOOV-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.85
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide

N-(3-chloro-4-fluorophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide (PubChem CID 20947279) has the molecular formula C20H18ClFN4OS and a molecular weight of 416.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
PubChem CID20947279
Molecular FormulaC20H18ClFN4OS
Molecular Weight416.91 g/mol
Exact Mass416.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ccc(-c3cccs3)nn2)CC1
InChIInChI=1S/C20H18ClFN4OS/c21-15-12-14(3-4-16(15)22)23-20(27)13-7-9-26(10-8-13)19-6-5-17(24-25-19)18-2-1-11-28-18/h1-6,11-13H,7-10H2,(H,23,27)
InChIKeyRMKXAMZVXAHOOV-UHFFFAOYSA-N
XLogP4.85
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide (CID 20947279) is N-(3-chloro-4-fluorophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ccc(-c3cccs3)nn2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide?
The InChIKey is RMKXAMZVXAHOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4OS/c21-15-12-14(3-4-16(15)22)23-20(27)13-7-9-26(10-8-13)19-6-5-17(24-25-19)18-2-1-11-28-18/h1-6,11-13H,7-10H2,(H,23,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide has a molecular weight of 416.91 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20947279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).