4-[[3-(4,4-difluorocyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)piperidine-1-carboxamide

C24H29F2N3O3 — CID 66885518

IUPAC4-[[3-(4,4-difluorocyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)piperidine-1-carboxamide
SMILESCc1noc(NC(=O)N2CCC(=Cc3cccc(OC4CCC(F)(F)CC4)c3)CC2)c1C
InChIInChI=1S/C24H29F2N3O3/c1-16-17(2)28-32-22(16)27-23(30)29-12-8-18(9-13-29)14-19-4-3-5-21(15-19)31-20-6-10-24(25,26)11-7-20/h3-5,14-15,20H,6-13H2,1-2H3,(H,27,30)
InChIKeyLVGUNOVGVLBAGX-UHFFFAOYSA-N
MW445.51 g/mol
LogP5.96
Rot. Bonds4

About 4-[[3-(4,4-difluorocyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)piperidine-1-carboxamide

4-[[3-(4,4-difluorocyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)piperidine-1-carboxamide (PubChem CID 66885518) has the molecular formula C24H29F2N3O3 and a molecular weight of 445.51 g/mol. Its IUPAC name is 4-[[3-(4,4-difluorocyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-(4,4-difluorocyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)piperidine-1-carboxamide
PubChem CID66885518
Molecular FormulaC24H29F2N3O3
Molecular Weight445.51 g/mol
Exact Mass445.22
IUPAC Name4-[[3-(4,4-difluorocyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)piperidine-1-carboxamide
SMILESCc1noc(NC(=O)N2CCC(=Cc3cccc(OC4CCC(F)(F)CC4)c3)CC2)c1C
InChIInChI=1S/C24H29F2N3O3/c1-16-17(2)28-32-22(16)27-23(30)29-12-8-18(9-13-29)14-19-4-3-5-21(15-19)31-20-6-10-24(25,26)11-7-20/h3-5,14-15,20H,6-13H2,1-2H3,(H,27,30)
InChIKeyLVGUNOVGVLBAGX-UHFFFAOYSA-N
XLogP5.96
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4,4-difluorocyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[[3-(4,4-difluorocyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)piperidine-1-carboxamide (CID 66885518) is 4-[[3-(4,4-difluorocyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[3-(4,4-difluorocyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[3-(4,4-difluorocyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)piperidine-1-carboxamide is Cc1noc(NC(=O)N2CCC(=Cc3cccc(OC4CCC(F)(F)CC4)c3)CC2)c1C.
What is the InChIKey of 4-[[3-(4,4-difluorocyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)piperidine-1-carboxamide?
The InChIKey is LVGUNOVGVLBAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O3/c1-16-17(2)28-32-22(16)27-23(30)29-12-8-18(9-13-29)14-19-4-3-5-21(15-19)31-20-6-10-24(25,26)11-7-20/h3-5,14-15,20H,6-13H2,1-2H3,(H,27,30).
What are the key properties of 4-[[3-(4,4-difluorocyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)piperidine-1-carboxamide?
4-[[3-(4,4-difluorocyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)piperidine-1-carboxamide has a molecular weight of 445.51 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4,4-difluorocyclohexyl)oxyphenyl]methylidene]-N-(3,4-dimethyl-1,2-oxazol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 66885518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).