1-(6-bromohexanoyl)-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide

C29H41Br2N3O3 — CID 24820020

IUPAC1-(6-bromohexanoyl)-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide
SMILESO=C(CCCCCBr)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C29H41Br2N3O3/c30-15-6-2-5-12-27(35)34-16-13-29(14-17-34,28(36)32-21-22-8-3-1-4-9-22)20-25-19-26(33-37-25)23-10-7-11-24(31)18-23/h7,10-11,18,22,25H,1-6,8-9,12-17,19-21H2,(H,32,36)
InChIKeyHRFLQTVITXWRDO-UHFFFAOYSA-N
MW639.47 g/mol
LogP6.59
Rot. Bonds11

About 1-(6-bromohexanoyl)-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide

1-(6-bromohexanoyl)-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide (PubChem CID 24820020) has the molecular formula C29H41Br2N3O3 and a molecular weight of 639.47 g/mol. Its IUPAC name is 1-(6-bromohexanoyl)-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(6-bromohexanoyl)-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide
PubChem CID24820020
Molecular FormulaC29H41Br2N3O3
Molecular Weight639.47 g/mol
Exact Mass637.15
IUPAC Name1-(6-bromohexanoyl)-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide
SMILESO=C(CCCCCBr)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C29H41Br2N3O3/c30-15-6-2-5-12-27(35)34-16-13-29(14-17-34,28(36)32-21-22-8-3-1-4-9-22)20-25-19-26(33-37-25)23-10-7-11-24(31)18-23/h7,10-11,18,22,25H,1-6,8-9,12-17,19-21H2,(H,32,36)
InChIKeyHRFLQTVITXWRDO-UHFFFAOYSA-N
XLogP6.59
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.47
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromohexanoyl)-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(6-bromohexanoyl)-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide (CID 24820020) is 1-(6-bromohexanoyl)-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(6-bromohexanoyl)-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(6-bromohexanoyl)-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide is O=C(CCCCCBr)N1CCC(CC2CC(c3cccc(Br)c3)=NO2)(C(=O)NCC2CCCCC2)CC1.
What is the InChIKey of 1-(6-bromohexanoyl)-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide?
The InChIKey is HRFLQTVITXWRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41Br2N3O3/c30-15-6-2-5-12-27(35)34-16-13-29(14-17-34,28(36)32-21-22-8-3-1-4-9-22)20-25-19-26(33-37-25)23-10-7-11-24(31)18-23/h7,10-11,18,22,25H,1-6,8-9,12-17,19-21H2,(H,32,36).
What are the key properties of 1-(6-bromohexanoyl)-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide?
1-(6-bromohexanoyl)-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide has a molecular weight of 639.47 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromohexanoyl)-4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(cyclohexylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 24820020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).