N-(3-bromo-4-fluorophenyl)-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-oxocyclohexane-1-carboxamide

C24H31BrFN3O3 — CID 167077876

IUPACN-(3-bromo-4-fluorophenyl)-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-oxocyclohexane-1-carboxamide
SMILESCC(C)(C)c1noc(CCCCCN(C(=O)C2CCC(=O)CC2)c2ccc(F)c(Br)c2)n1
InChIInChI=1S/C24H31BrFN3O3/c1-24(2,3)23-27-21(32-28-23)7-5-4-6-14-29(17-10-13-20(26)19(25)15-17)22(31)16-8-11-18(30)12-9-16/h10,13,15-16H,4-9,11-12,14H2,1-3H3
InChIKeyVQNJBEPFKZTCFG-UHFFFAOYSA-N
MW508.43 g/mol
LogP5.77
Rot. Bonds8

About N-(3-bromo-4-fluorophenyl)-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-oxocyclohexane-1-carboxamide

N-(3-bromo-4-fluorophenyl)-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-oxocyclohexane-1-carboxamide (PubChem CID 167077876) has the molecular formula C24H31BrFN3O3 and a molecular weight of 508.43 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-oxocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-oxocyclohexane-1-carboxamide
PubChem CID167077876
Molecular FormulaC24H31BrFN3O3
Molecular Weight508.43 g/mol
Exact Mass507.15
IUPAC NameN-(3-bromo-4-fluorophenyl)-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-oxocyclohexane-1-carboxamide
SMILESCC(C)(C)c1noc(CCCCCN(C(=O)C2CCC(=O)CC2)c2ccc(F)c(Br)c2)n1
InChIInChI=1S/C24H31BrFN3O3/c1-24(2,3)23-27-21(32-28-23)7-5-4-6-14-29(17-10-13-20(26)19(25)15-17)22(31)16-8-11-18(30)12-9-16/h10,13,15-16H,4-9,11-12,14H2,1-3H3
InChIKeyVQNJBEPFKZTCFG-UHFFFAOYSA-N
XLogP5.77
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.43
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-oxocyclohexane-1-carboxamide?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-oxocyclohexane-1-carboxamide (CID 167077876) is N-(3-bromo-4-fluorophenyl)-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-oxocyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-oxocyclohexane-1-carboxamide?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-oxocyclohexane-1-carboxamide is CC(C)(C)c1noc(CCCCCN(C(=O)C2CCC(=O)CC2)c2ccc(F)c(Br)c2)n1.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-oxocyclohexane-1-carboxamide?
The InChIKey is VQNJBEPFKZTCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrFN3O3/c1-24(2,3)23-27-21(32-28-23)7-5-4-6-14-29(17-10-13-20(26)19(25)15-17)22(31)16-8-11-18(30)12-9-16/h10,13,15-16H,4-9,11-12,14H2,1-3H3.
What are the key properties of N-(3-bromo-4-fluorophenyl)-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-oxocyclohexane-1-carboxamide?
N-(3-bromo-4-fluorophenyl)-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-oxocyclohexane-1-carboxamide has a molecular weight of 508.43 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-oxocyclohexane-1-carboxamide is sourced from PubChem (CID 167077876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).