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

C28H38ClN3O3 — CID 24856318

IUPAC4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide
SMILESCC1(C(=O)N2CCC(CC3CC(c4ccc(Cl)cc4)=NO3)(C(=O)NCC3CCCCC3)CC2)CC1
InChIInChI=1S/C28H38ClN3O3/c1-27(11-12-27)26(34)32-15-13-28(14-16-32,25(33)30-19-20-5-3-2-4-6-20)18-23-17-24(31-35-23)21-7-9-22(29)10-8-21/h7-10,20,23H,2-6,11-19H2,1H3,(H,30,33)
InChIKeyKJWBWDILNQKNGT-UHFFFAOYSA-N
MW500.08 g/mol
LogP5.33
Rot. Bonds7

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

4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide (PubChem CID 24856318) has the molecular formula C28H38ClN3O3 and a molecular weight of 500.08 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide
PubChem CID24856318
Molecular FormulaC28H38ClN3O3
Molecular Weight500.08 g/mol
Exact Mass499.26
IUPAC Name4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide
SMILESCC1(C(=O)N2CCC(CC3CC(c4ccc(Cl)cc4)=NO3)(C(=O)NCC3CCCCC3)CC2)CC1
InChIInChI=1S/C28H38ClN3O3/c1-27(11-12-27)26(34)32-15-13-28(14-16-32,25(33)30-19-20-5-3-2-4-6-20)18-23-17-24(31-35-23)21-7-9-22(29)10-8-21/h7-10,20,23H,2-6,11-19H2,1H3,(H,30,33)
InChIKeyKJWBWDILNQKNGT-UHFFFAOYSA-N
XLogP5.33
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.08
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide?
The IUPAC name of 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide (CID 24856318) is 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(1-methylcyclopropanecarbonyl)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-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide is CC1(C(=O)N2CCC(CC3CC(c4ccc(Cl)cc4)=NO3)(C(=O)NCC3CCCCC3)CC2)CC1.
What is the InChIKey of 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide?
The InChIKey is KJWBWDILNQKNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O3/c1-27(11-12-27)26(34)32-15-13-28(14-16-32,25(33)30-19-20-5-3-2-4-6-20)18-23-17-24(31-35-23)21-7-9-22(29)10-8-21/h7-10,20,23H,2-6,11-19H2,1H3,(H,30,33).
What are the key properties of 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide?
4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)-1-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide has a molecular weight of 500.08 g/mol, XLogP of 5.33, 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-(1-methylcyclopropanecarbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 24856318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).