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

C36H48ClN3O6 — CID 24856192

IUPAC4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
SMILESCCOc1cc(C(=O)N2CCC(CC3CC(c4ccc(Cl)cc4)=NO3)(C(=O)NCC3CCCCC3)CC2)cc(OCC)c1OCC
InChIInChI=1S/C36H48ClN3O6/c1-4-43-31-20-27(21-32(44-5-2)33(31)45-6-3)34(41)40-18-16-36(17-19-40,35(42)38-24-25-10-8-7-9-11-25)23-29-22-30(39-46-29)26-12-14-28(37)15-13-26/h12-15,20-21,25,29H,4-11,16-19,22-24H2,1-3H3,(H,38,42)
InChIKeyWBFVBBGEUQQHBV-UHFFFAOYSA-N
MW654.25 g/mol
LogP7.04
Rot. Bonds13

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

4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide (PubChem CID 24856192) has the molecular formula C36H48ClN3O6 and a molecular weight of 654.25 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
PubChem CID24856192
Molecular FormulaC36H48ClN3O6
Molecular Weight654.25 g/mol
Exact Mass653.32
IUPAC Name4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
SMILESCCOc1cc(C(=O)N2CCC(CC3CC(c4ccc(Cl)cc4)=NO3)(C(=O)NCC3CCCCC3)CC2)cc(OCC)c1OCC
InChIInChI=1S/C36H48ClN3O6/c1-4-43-31-20-27(21-32(44-5-2)33(31)45-6-3)34(41)40-18-16-36(17-19-40,35(42)38-24-25-10-8-7-9-11-25)23-29-22-30(39-46-29)26-12-14-28(37)15-13-26/h12-15,20-21,25,29H,4-11,16-19,22-24H2,1-3H3,(H,38,42)
InChIKeyWBFVBBGEUQQHBV-UHFFFAOYSA-N
XLogP7.04
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.25
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
The IUPAC name of 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide (CID 24856192) is 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(3,4,5-triethoxybenzoyl)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-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide is CCOc1cc(C(=O)N2CCC(CC3CC(c4ccc(Cl)cc4)=NO3)(C(=O)NCC3CCCCC3)CC2)cc(OCC)c1OCC.
What is the InChIKey of 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
The InChIKey is WBFVBBGEUQQHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48ClN3O6/c1-4-43-31-20-27(21-32(44-5-2)33(31)45-6-3)34(41)40-18-16-36(17-19-40,35(42)38-24-25-10-8-7-9-11-25)23-29-22-30(39-46-29)26-12-14-28(37)15-13-26/h12-15,20-21,25,29H,4-11,16-19,22-24H2,1-3H3,(H,38,42).
What are the key properties of 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide has a molecular weight of 654.25 g/mol, XLogP of 7.04, 13 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 24856192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).