1-(6-thiophen-2-ylpyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C21H19F3N4OS — CID 20947277

IUPAC1-(6-thiophen-2-ylpyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(c2ccc(-c3cccs3)nn2)CC1
InChIInChI=1S/C21H19F3N4OS/c22-21(23,24)15-3-5-16(6-4-15)25-20(29)14-9-11-28(12-10-14)19-8-7-17(26-27-19)18-2-1-13-30-18/h1-8,13-14H,9-12H2,(H,25,29)
InChIKeyGBNQRNWSDKXQNK-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.08
Rot. Bonds4

About 1-(6-thiophen-2-ylpyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide

1-(6-thiophen-2-ylpyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 20947277) has the molecular formula C21H19F3N4OS and a molecular weight of 432.47 g/mol. Its IUPAC name is 1-(6-thiophen-2-ylpyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(6-thiophen-2-ylpyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
PubChem CID20947277
Molecular FormulaC21H19F3N4OS
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name1-(6-thiophen-2-ylpyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(c2ccc(-c3cccs3)nn2)CC1
InChIInChI=1S/C21H19F3N4OS/c22-21(23,24)15-3-5-16(6-4-15)25-20(29)14-9-11-28(12-10-14)19-8-7-17(26-27-19)18-2-1-13-30-18/h1-8,13-14H,9-12H2,(H,25,29)
InChIKeyGBNQRNWSDKXQNK-UHFFFAOYSA-N
XLogP5.08
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-thiophen-2-ylpyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(6-thiophen-2-ylpyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 20947277) is 1-(6-thiophen-2-ylpyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(6-thiophen-2-ylpyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(6-thiophen-2-ylpyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(c2ccc(-c3cccs3)nn2)CC1.
What is the InChIKey of 1-(6-thiophen-2-ylpyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is GBNQRNWSDKXQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4OS/c22-21(23,24)15-3-5-16(6-4-15)25-20(29)14-9-11-28(12-10-14)19-8-7-17(26-27-19)18-2-1-13-30-18/h1-8,13-14H,9-12H2,(H,25,29).
What are the key properties of 1-(6-thiophen-2-ylpyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
1-(6-thiophen-2-ylpyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 432.47 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-thiophen-2-ylpyridazin-3-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 20947277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).