2-bromo-5-(bromomethyl)pyridine;2-bromo-5-(phenoxymethyl)pyridine;1-N-[(1R,2S)-1-[5-(cyclohexyloxymethyl)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C54H66Br3F2N5O5 — CID 160776303

About 2-bromo-5-(bromomethyl)pyridine;2-bromo-5-(phenoxymethyl)pyridine;1-N-[(1R,2S)-1-[5-(cyclohexyloxymethyl)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

2-bromo-5-(bromomethyl)pyridine;2-bromo-5-(phenoxymethyl)pyridine;1-N-[(1R,2S)-1-[5-(cyclohexyloxymethyl)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 160776303) has the molecular formula C54H66Br3F2N5O5 and a molecular weight of 1142.86 g/mol. Its IUPAC name is 2-bromo-5-(bromomethyl)pyridine;2-bromo-5-(phenoxymethyl)pyridine;1-N-[(1R,2S)-1-[5-(cyclohexyloxymethyl)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-bromo-5-(bromomethyl)pyridine;2-bromo-5-(phenoxymethyl)pyridine;1-N-[(1R,2S)-1-[5-(cyclohexyloxymethyl)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 160776303
• Molecular Formula: C54H66Br3F2N5O5
• Molecular Weight: 1142.86 g/mol
• Exact Mass: 1139.26
• IUPAC Name: 2-bromo-5-(bromomethyl)pyridine;2-bromo-5-(phenoxymethyl)pyridine;1-N-[(1R,2S)-1-[5-(cyclohexyloxymethyl)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: BrCc1ccc(Br)nc1.Brc1ccc(COc2ccccc2)cn1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2CCC(COC3CCCCC3)CN2)c1
• InChI: InChI=1S/C36H51F2N3O4.C12H10BrNO.C6H5Br2N/c1-4-13-41(14-5-2)36(44)28-16-24(3)15-27(20-28)35(43)40-33(19-26-17-29(37)21-30(38)18-26)34(42)32-12-11-25(22-39-32)23-45-31-9-7-6-8-10-31;13-12-7-6-10(8-14-12)9-15-11-4-2-1-3-5-11;7-3-5-1-2-6(8)9-4-5/h15-18,20-21,25,31-34,39,42H,4-14,19,22-23H2,1-3H3,(H,40,43);1-8H,9H2;1-2,4H,3H2/t25?,32?,33-,34+;;/m0../s1
• InChIKey: RZZKHENLZLCEKD-QKVUQVLLSA-N
• XLogP: 12.12
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1142.86
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(bromomethyl)pyridine;2-bromo-5-(phenoxymethyl)pyridine;1-N-[(1R,2S)-1-[5-(cyclohexyloxymethyl)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 2-bromo-5-(bromomethyl)pyridine;2-bromo-5-(phenoxymethyl)pyridine;1-N-[(1R,2S)-1-[5-(cyclohexyloxymethyl)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 160776303) is 2-bromo-5-(bromomethyl)pyridine;2-bromo-5-(phenoxymethyl)pyridine;1-N-[(1R,2S)-1-[5-(cyclohexyloxymethyl)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 2-bromo-5-(bromomethyl)pyridine;2-bromo-5-(phenoxymethyl)pyridine;1-N-[(1R,2S)-1-[5-(cyclohexyloxymethyl)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 2-bromo-5-(bromomethyl)pyridine;2-bromo-5-(phenoxymethyl)pyridine;1-N-[(1R,2S)-1-[5-(cyclohexyloxymethyl)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is BrCc1ccc(Br)nc1.Brc1ccc(COc2ccccc2)cn1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2CCC(COC3CCCCC3)CN2)c1.

What is the InChIKey of 2-bromo-5-(bromomethyl)pyridine;2-bromo-5-(phenoxymethyl)pyridine;1-N-[(1R,2S)-1-[5-(cyclohexyloxymethyl)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is RZZKHENLZLCEKD-QKVUQVLLSA-N. The full InChI is InChI=1S/C36H51F2N3O4.C12H10BrNO.C6H5Br2N/c1-4-13-41(14-5-2)36(44)28-16-24(3)15-27(20-28)35(43)40-33(19-26-17-29(37)21-30(38)18-26)34(42)32-12-11-25(22-39-32)23-45-31-9-7-6-8-10-31;13-12-7-6-10(8-14-12)9-15-11-4-2-1-3-5-11;7-3-5-1-2-6(8)9-4-5/h15-18,20-21,25,31-34,39,42H,4-14,19,22-23H2,1-3H3,(H,40,43);1-8H,9H2;1-2,4H,3H2/t25?,32?,33-,34+;;/m0../s1.

What are the key properties of 2-bromo-5-(bromomethyl)pyridine;2-bromo-5-(phenoxymethyl)pyridine;1-N-[(1R,2S)-1-[5-(cyclohexyloxymethyl)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

2-bromo-5-(bromomethyl)pyridine;2-bromo-5-(phenoxymethyl)pyridine;1-N-[(1R,2S)-1-[5-(cyclohexyloxymethyl)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 1142.86 g/mol, XLogP of 12.12, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-(bromomethyl)pyridine;2-bromo-5-(phenoxymethyl)pyridine;1-N-[(1R,2S)-1-[5-(cyclohexyloxymethyl)piperidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 160776303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).