N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide

C27H30FN3O3 — CID 66883851

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide
SMILESCc1onc(NC(=O)N2CCC(=Cc3cccc(OCCc4ccc(F)cc4)c3)C(C)C2)c1C
InChIInChI=1S/C27H30FN3O3/c1-18-17-31(27(32)29-26-19(2)20(3)34-30-26)13-11-23(18)15-22-5-4-6-25(16-22)33-14-12-21-7-9-24(28)10-8-21/h4-10,15-16,18H,11-14,17H2,1-3H3,(H,29,30,32)
InChIKeyYXGXSQHIQWSLSL-UHFFFAOYSA-N
MW463.55 g/mol
LogP6.01
Rot. Bonds6

About N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide

N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide (PubChem CID 66883851) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide
PubChem CID66883851
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide
SMILESCc1onc(NC(=O)N2CCC(=Cc3cccc(OCCc4ccc(F)cc4)c3)C(C)C2)c1C
InChIInChI=1S/C27H30FN3O3/c1-18-17-31(27(32)29-26-19(2)20(3)34-30-26)13-11-23(18)15-22-5-4-6-25(16-22)33-14-12-21-7-9-24(28)10-8-21/h4-10,15-16,18H,11-14,17H2,1-3H3,(H,29,30,32)
InChIKeyYXGXSQHIQWSLSL-UHFFFAOYSA-N
XLogP6.01
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide (CID 66883851) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide is Cc1onc(NC(=O)N2CCC(=Cc3cccc(OCCc4ccc(F)cc4)c3)C(C)C2)c1C.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide?
The InChIKey is YXGXSQHIQWSLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-18-17-31(27(32)29-26-19(2)20(3)34-30-26)13-11-23(18)15-22-5-4-6-25(16-22)33-14-12-21-7-9-24(28)10-8-21/h4-10,15-16,18H,11-14,17H2,1-3H3,(H,29,30,32).
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide has a molecular weight of 463.55 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide is sourced from PubChem (CID 66883851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).