1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide

C30H36ClN3O3 — CID 24856204

IUPAC1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide
SMILESO=C(c1ccccc1)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C30H36ClN3O3/c31-25-13-11-23(12-14-25)27-19-26(37-33-27)20-30(29(36)32-21-22-7-3-1-4-8-22)15-17-34(18-16-30)28(35)24-9-5-2-6-10-24/h2,5-6,9-14,22,26H,1,3-4,7-8,15-21H2,(H,32,36)
InChIKeyFITXBPSGCJOQII-UHFFFAOYSA-N
MW522.09 g/mol
LogP5.84
Rot. Bonds7

About 1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide

1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide (PubChem CID 24856204) has the molecular formula C30H36ClN3O3 and a molecular weight of 522.09 g/mol. Its IUPAC name is 1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide
PubChem CID24856204
Molecular FormulaC30H36ClN3O3
Molecular Weight522.09 g/mol
Exact Mass521.24
IUPAC Name1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide
SMILESO=C(c1ccccc1)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C30H36ClN3O3/c31-25-13-11-23(12-14-25)27-19-26(37-33-27)20-30(29(36)32-21-22-7-3-1-4-8-22)15-17-34(18-16-30)28(35)24-9-5-2-6-10-24/h2,5-6,9-14,22,26H,1,3-4,7-8,15-21H2,(H,32,36)
InChIKeyFITXBPSGCJOQII-UHFFFAOYSA-N
XLogP5.84
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.09
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide (CID 24856204) is 1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide is O=C(c1ccccc1)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1.
What is the InChIKey of 1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide?
The InChIKey is FITXBPSGCJOQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O3/c31-25-13-11-23(12-14-25)27-19-26(37-33-27)20-30(29(36)32-21-22-7-3-1-4-8-22)15-17-34(18-16-30)28(35)24-9-5-2-6-10-24/h2,5-6,9-14,22,26H,1,3-4,7-8,15-21H2,(H,32,36).
What are the key properties of 1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide?
1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide has a molecular weight of 522.09 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 24856204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).