N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide

C29H40BrFN4O3 — CID 154683335

About N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide

N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide (PubChem CID 154683335) has the molecular formula C29H40BrFN4O3 and a molecular weight of 591.57 g/mol. Its IUPAC name is N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide
• PubChem CID: 154683335
• Molecular Formula: C29H40BrFN4O3
• Molecular Weight: 591.57 g/mol
• Exact Mass: 590.23
• IUPAC Name: N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide
• SMILES: CC(C)(F)c1nc(C23CCC(CN(C(=O)N4CCC(C(C)(C)O)CC4)c4cccc(Br)c4)(CC2)CC3)no1
• InChI: InChI=1S/C29H40BrFN4O3/c1-26(2,31)24-32-23(33-38-24)29-13-10-28(11-14-29,12-15-29)19-35(22-7-5-6-21(30)18-22)25(36)34-16-8-20(9-17-34)27(3,4)37/h5-7,18,20,37H,8-17,19H2,1-4H3
• InChIKey: JOQVWYYBISCSQX-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 82.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.57
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide?

The IUPAC name of N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide (CID 154683335) is N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide?

The canonical SMILES for N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide is CC(C)(F)c1nc(C23CCC(CN(C(=O)N4CCC(C(C)(C)O)CC4)c4cccc(Br)c4)(CC2)CC3)no1.

What is the InChIKey of N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide?

The InChIKey is JOQVWYYBISCSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40BrFN4O3/c1-26(2,31)24-32-23(33-38-24)29-13-10-28(11-14-29,12-15-29)19-35(22-7-5-6-21(30)18-22)25(36)34-16-8-20(9-17-34)27(3,4)37/h5-7,18,20,37H,8-17,19H2,1-4H3.

What are the key properties of N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide?

N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide has a molecular weight of 591.57 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 154683335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).