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

C31H37ClFN3O3 — CID 24856205

IUPAC4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide
SMILESO=C(Cc1ccc(F)cc1)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C31H37ClFN3O3/c32-25-10-8-24(9-11-25)28-19-27(39-35-28)20-31(30(38)34-21-23-4-2-1-3-5-23)14-16-36(17-15-31)29(37)18-22-6-12-26(33)13-7-22/h6-13,23,27H,1-5,14-21H2,(H,34,38)
InChIKeyJVAGCUZHLINKTQ-UHFFFAOYSA-N
MW554.11 g/mol
LogP5.91
Rot. Bonds8

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

4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide (PubChem CID 24856205) has the molecular formula C31H37ClFN3O3 and a molecular weight of 554.11 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide
PubChem CID24856205
Molecular FormulaC31H37ClFN3O3
Molecular Weight554.11 g/mol
Exact Mass553.25
IUPAC Name4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide
SMILESO=C(Cc1ccc(F)cc1)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C31H37ClFN3O3/c32-25-10-8-24(9-11-25)28-19-27(39-35-28)20-31(30(38)34-21-23-4-2-1-3-5-23)14-16-36(17-15-31)29(37)18-22-6-12-26(33)13-7-22/h6-13,23,27H,1-5,14-21H2,(H,34,38)
InChIKeyJVAGCUZHLINKTQ-UHFFFAOYSA-N
XLogP5.91
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.11
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide
CID 24816805
1,1-Dimethylethyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-5-isoxazolyl]methyl]-4-[(heptylamino)carbonyl]-1-piperidinecarboxylate
CID 24816808
Tert-butyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(cyclohexylmethylcarbamoyl)piperidine-1-carboxylate
CID 24818129
1-(6-bromohexanoyl)-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide
CID 24856187
1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide
CID 24856188
1-benzoyl-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide
CID 24856204
1-(6-bromohexanoyl)-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide
CID 24856207
4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(4-fluorophenyl)acetyl]-N-heptylpiperidine-4-carboxamide
CID 24856317
4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide
CID 24856318
1-[2-(4-fluorophenyl)acetyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propylpiperidine-4-carboxamide
CID 23641183
4-[[3-(4-chlorophenyl)-2-isoxazolin-5-yl]methyl]-N-heptyl-isonipecotamide
CID 24818153
4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(cyclopentanecarbonyl)piperidine-4-carboxamide
CID 24856190

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide?
The IUPAC name of 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide (CID 24856205) is 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide is O=C(Cc1ccc(F)cc1)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1.
What is the InChIKey of 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide?
The InChIKey is JVAGCUZHLINKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClFN3O3/c32-25-10-8-24(9-11-25)28-19-27(39-35-28)20-31(30(38)34-21-23-4-2-1-3-5-23)14-16-36(17-15-31)29(37)18-22-6-12-26(33)13-7-22/h6-13,23,27H,1-5,14-21H2,(H,34,38).
What are the key properties of 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide?
4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide has a molecular weight of 554.11 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 24856205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).