(4E)-4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide

C25H30F2N4O2 — CID 67228281

IUPAC(4E)-4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
SMILESCC1CN(C(=O)Nc2cccnn2)CC/C1=C\c1cccc(OCC2CCC(F)(F)CC2)c1
InChIInChI=1S/C25H30F2N4O2/c1-18-16-31(24(32)29-23-6-3-12-28-30-23)13-9-21(18)14-20-4-2-5-22(15-20)33-17-19-7-10-25(26,27)11-8-19/h2-6,12,14-15,18-19H,7-11,13,16-17H2,1H3,(H,29,30,32)/b21-14+
InChIKeyHMWKSQUUBWEGBX-KGENOOAVSA-N
MW456.54 g/mol
LogP5.64
Rot. Bonds5

About (4E)-4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide

(4E)-4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide (PubChem CID 67228281) has the molecular formula C25H30F2N4O2 and a molecular weight of 456.54 g/mol. Its IUPAC name is (4E)-4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(4E)-4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
PubChem CID67228281
Molecular FormulaC25H30F2N4O2
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name(4E)-4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide
SMILESCC1CN(C(=O)Nc2cccnn2)CC/C1=C\c1cccc(OCC2CCC(F)(F)CC2)c1
InChIInChI=1S/C25H30F2N4O2/c1-18-16-31(24(32)29-23-6-3-12-28-30-23)13-9-21(18)14-20-4-2-5-22(15-20)33-17-19-7-10-25(26,27)11-8-19/h2-6,12,14-15,18-19H,7-11,13,16-17H2,1H3,(H,29,30,32)/b21-14+
InChIKeyHMWKSQUUBWEGBX-KGENOOAVSA-N
XLogP5.64
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide?
The IUPAC name of (4E)-4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide (CID 67228281) is (4E)-4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide.
What is the SMILES notation for (4E)-4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide?
The canonical SMILES for (4E)-4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide is CC1CN(C(=O)Nc2cccnn2)CC/C1=C\c1cccc(OCC2CCC(F)(F)CC2)c1.
What is the InChIKey of (4E)-4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide?
The InChIKey is HMWKSQUUBWEGBX-KGENOOAVSA-N. The full InChI is InChI=1S/C25H30F2N4O2/c1-18-16-31(24(32)29-23-6-3-12-28-30-23)13-9-21(18)14-20-4-2-5-22(15-20)33-17-19-7-10-25(26,27)11-8-19/h2-6,12,14-15,18-19H,7-11,13,16-17H2,1H3,(H,29,30,32)/b21-14+.
What are the key properties of (4E)-4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide?
(4E)-4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide has a molecular weight of 456.54 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-3-methyl-N-pyridazin-3-ylpiperidine-1-carboxamide is sourced from PubChem (CID 67228281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).