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

C29H40ClN3O3 — CID 24856190

IUPAC4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(cyclopentanecarbonyl)piperidine-4-carboxamide
SMILESO=C(C1CCCC1)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C29H40ClN3O3/c30-24-12-10-22(11-13-24)26-18-25(36-32-26)19-29(28(35)31-20-21-6-2-1-3-7-21)14-16-33(17-15-29)27(34)23-8-4-5-9-23/h10-13,21,23,25H,1-9,14-20H2,(H,31,35)
InChIKeyLIRJBSDJVJRJFC-UHFFFAOYSA-N
MW514.11 g/mol
LogP5.72
Rot. Bonds7

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

4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(cyclopentanecarbonyl)piperidine-4-carboxamide (PubChem CID 24856190) has the molecular formula C29H40ClN3O3 and a molecular weight of 514.11 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(cyclopentanecarbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(cyclopentanecarbonyl)piperidine-4-carboxamide
PubChem CID24856190
Molecular FormulaC29H40ClN3O3
Molecular Weight514.11 g/mol
Exact Mass513.28
IUPAC Name4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(cyclopentanecarbonyl)piperidine-4-carboxamide
SMILESO=C(C1CCCC1)N1CCC(CC2CC(c3ccc(Cl)cc3)=NO2)(C(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C29H40ClN3O3/c30-24-12-10-22(11-13-24)26-18-25(36-32-26)19-29(28(35)31-20-21-6-2-1-3-7-21)14-16-33(17-15-29)27(34)23-8-4-5-9-23/h10-13,21,23,25H,1-9,14-20H2,(H,31,35)
InChIKeyLIRJBSDJVJRJFC-UHFFFAOYSA-N
XLogP5.72
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.11
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylcyclopropanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propylpiperidine-4-carboxamide
CID 23641182
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-(cyclopentanecarbonyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propylpiperidine-4-carboxamide
CID 25102402
1-[2-(4-fluorophenyl)acetyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-propylpiperidine-4-carboxamide
CID 23641183
1-O-tert-butyl 4-O-methyl 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-1,4-dicarboxylate
CID 23641025

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-(cyclopentanecarbonyl)piperidine-4-carboxamide?
The IUPAC name of 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(cyclopentanecarbonyl)piperidine-4-carboxamide (CID 24856190) is 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(cyclopentanecarbonyl)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-(cyclopentanecarbonyl)piperidine-4-carboxamide?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(cyclopentanecarbonyl)piperidine-4-carboxamide is O=C(C1CCCC1)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-(cyclopentanecarbonyl)piperidine-4-carboxamide?
The InChIKey is LIRJBSDJVJRJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O3/c30-24-12-10-22(11-13-24)26-18-25(36-32-26)19-29(28(35)31-20-21-6-2-1-3-7-21)14-16-33(17-15-29)27(34)23-8-4-5-9-23/h10-13,21,23,25H,1-9,14-20H2,(H,31,35).
What are the key properties of 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(cyclopentanecarbonyl)piperidine-4-carboxamide?
4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(cyclopentanecarbonyl)piperidine-4-carboxamide has a molecular weight of 514.11 g/mol, XLogP of 5.72, 7 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-(cyclopentanecarbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 24856190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).