(4E)-3-methyl-N-pyridazin-3-yl-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide

C23H27F3N4O2 — CID 66897615

IUPAC(4E)-3-methyl-N-pyridazin-3-yl-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide
SMILESCC(COc1cccc(/C=C2\CCN(C(=O)Nc3cccnn3)CC2C)c1)CC(F)(F)F
InChIInChI=1S/C23H27F3N4O2/c1-16(13-23(24,25)26)15-32-20-6-3-5-18(12-20)11-19-8-10-30(14-17(19)2)22(31)28-21-7-4-9-27-29-21/h3-7,9,11-12,16-17H,8,10,13-15H2,1-2H3,(H,28,29,31)/b19-11+
InChIKeyVOSCCPGZCAIJHT-YBFXNURJSA-N
MW448.49 g/mol
LogP5.40
Rot. Bonds6

About (4E)-3-methyl-N-pyridazin-3-yl-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide

(4E)-3-methyl-N-pyridazin-3-yl-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide (PubChem CID 66897615) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is (4E)-3-methyl-N-pyridazin-3-yl-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide.

Molecular Properties

Compound Name(4E)-3-methyl-N-pyridazin-3-yl-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide
PubChem CID66897615
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name(4E)-3-methyl-N-pyridazin-3-yl-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide
SMILESCC(COc1cccc(/C=C2\CCN(C(=O)Nc3cccnn3)CC2C)c1)CC(F)(F)F
InChIInChI=1S/C23H27F3N4O2/c1-16(13-23(24,25)26)15-32-20-6-3-5-18(12-20)11-19-8-10-30(14-17(19)2)22(31)28-21-7-4-9-27-29-21/h3-7,9,11-12,16-17H,8,10,13-15H2,1-2H3,(H,28,29,31)/b19-11+
InChIKeyVOSCCPGZCAIJHT-YBFXNURJSA-N
XLogP5.40
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4E)-4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 67228281
4-[(3-fluorophenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 66883815
3-methyl-N-pyridazin-3-yl-4-[[3-(2-thiophen-3-ylethoxy)phenyl]methylidene]piperidine-1-carboxamide
CID 66885968
4-[[3-(5-chloropyrimidin-2-yl)oxyphenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 66885490
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 66884470
4-[(3,4-dichlorophenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 66883046
N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide
CID 66884974
(4E)-4-[(3-chloro-5-methylphenyl)methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 66884160
4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-3-methyl-N-pyridin-3-ylpiperidine-1-carboxamide
CID 66886122
(4E)-4-[[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methylidene]-3-methyl-N-pyridin-3-ylpiperidine-1-carboxamide
CID 67229064
3-methyl-N-(6-methyl-3-pyridinyl)-4-[[3-(1-phenylpropan-2-yloxy)phenyl]methylidene]piperidine-1-carboxamide
CID 66886029
N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-methyl-4-[[3-(2-propan-2-yloxyethoxy)phenyl]methylidene]piperidine-1-carboxamide
CID 66883787

Frequently Asked Questions

What is the IUPAC name of (4E)-3-methyl-N-pyridazin-3-yl-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide?
The IUPAC name of (4E)-3-methyl-N-pyridazin-3-yl-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide (CID 66897615) is (4E)-3-methyl-N-pyridazin-3-yl-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide.
What is the SMILES notation for (4E)-3-methyl-N-pyridazin-3-yl-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide?
The canonical SMILES for (4E)-3-methyl-N-pyridazin-3-yl-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide is CC(COc1cccc(/C=C2\CCN(C(=O)Nc3cccnn3)CC2C)c1)CC(F)(F)F.
What is the InChIKey of (4E)-3-methyl-N-pyridazin-3-yl-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide?
The InChIKey is VOSCCPGZCAIJHT-YBFXNURJSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-16(13-23(24,25)26)15-32-20-6-3-5-18(12-20)11-19-8-10-30(14-17(19)2)22(31)28-21-7-4-9-27-29-21/h3-7,9,11-12,16-17H,8,10,13-15H2,1-2H3,(H,28,29,31)/b19-11+.
What are the key properties of (4E)-3-methyl-N-pyridazin-3-yl-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide?
(4E)-3-methyl-N-pyridazin-3-yl-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide has a molecular weight of 448.49 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-methyl-N-pyridazin-3-yl-4-[[3-(4,4,4-trifluoro-2-methylbutoxy)phenyl]methylidene]piperidine-1-carboxamide is sourced from PubChem (CID 66897615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).