4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide

C25H30F2N4O3 — CID 66885634

IUPAC4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide
SMILESCOc1cnc(NC(=O)N2CCC(=Cc3cccc(OCC4CCC(F)(F)CC4)c3)CC2)cn1
InChIInChI=1S/C25H30F2N4O3/c1-33-23-16-28-22(15-29-23)30-24(32)31-11-7-18(8-12-31)13-20-3-2-4-21(14-20)34-17-19-5-9-25(26,27)10-6-19/h2-4,13-16,19H,5-12,17H2,1H3,(H,28,30,32)
InChIKeyYKSBXFHYMWMABI-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.40
Rot. Bonds6

About 4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide

4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide (PubChem CID 66885634) has the molecular formula C25H30F2N4O3 and a molecular weight of 472.54 g/mol. Its IUPAC name is 4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide
PubChem CID66885634
Molecular FormulaC25H30F2N4O3
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Name4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide
SMILESCOc1cnc(NC(=O)N2CCC(=Cc3cccc(OCC4CCC(F)(F)CC4)c3)CC2)cn1
InChIInChI=1S/C25H30F2N4O3/c1-33-23-16-28-22(15-29-23)30-24(32)31-11-7-18(8-12-31)13-20-3-2-4-21(14-20)34-17-19-5-9-25(26,27)10-6-19/h2-4,13-16,19H,5-12,17H2,1H3,(H,28,30,32)
InChIKeyYKSBXFHYMWMABI-UHFFFAOYSA-N
XLogP5.40
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide (CID 66885634) is 4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide is COc1cnc(NC(=O)N2CCC(=Cc3cccc(OCC4CCC(F)(F)CC4)c3)CC2)cn1.
What is the InChIKey of 4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide?
The InChIKey is YKSBXFHYMWMABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O3/c1-33-23-16-28-22(15-29-23)30-24(32)31-11-7-18(8-12-31)13-20-3-2-4-21(14-20)34-17-19-5-9-25(26,27)10-6-19/h2-4,13-16,19H,5-12,17H2,1H3,(H,28,30,32).
What are the key properties of 4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide?
4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 66885634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).