acetylene;N-(3-aminopropyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;fluoromethane

C30H37BrF3N5O2 — CID 143680526

About acetylene;N-(3-aminopropyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;fluoromethane

acetylene;N-(3-aminopropyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;fluoromethane (PubChem CID 143680526) has the molecular formula C30H37BrF3N5O2 and a molecular weight of 636.56 g/mol. Its IUPAC name is acetylene;N-(3-aminopropyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;fluoromethane.

Molecular Properties

• Compound Name: acetylene;N-(3-aminopropyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;fluoromethane
• PubChem CID: 143680526
• Molecular Formula: C30H37BrF3N5O2
• Molecular Weight: 636.56 g/mol
• Exact Mass: 635.21
• IUPAC Name: acetylene;N-(3-aminopropyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;fluoromethane
• SMILES: C#C.C#C.CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(Br)c1)N(CCCN)C(=O)CO.CF
• InChI: InChI=1S/C25H30BrF2N5O2.2C2H2.CH3F/c1-25(2,3)22(32(11-5-10-29)21(35)15-34)24-30-23(19-13-18(27)8-9-20(19)28)31-33(24)14-16-6-4-7-17(26)12-16;3*1-2/h4,6-9,12-13,22,34H,5,10-11,14-15,29H2,1-3H3;2*1-2H;1H3/t22-;;;/m0.../s1
• InChIKey: ZWMPMNKSPQZZJL-NNUMAELLSA-N
• XLogP: 5.38
• TPSA: 97.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;N-(3-aminopropyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;fluoromethane?

The IUPAC name of acetylene;N-(3-aminopropyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;fluoromethane (CID 143680526) is acetylene;N-(3-aminopropyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;fluoromethane.

What is the SMILES notation for acetylene;N-(3-aminopropyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;fluoromethane?

The canonical SMILES for acetylene;N-(3-aminopropyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;fluoromethane is C#C.C#C.CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(Br)c1)N(CCCN)C(=O)CO.CF.

What is the InChIKey of acetylene;N-(3-aminopropyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;fluoromethane?

The InChIKey is ZWMPMNKSPQZZJL-NNUMAELLSA-N. The full InChI is InChI=1S/C25H30BrF2N5O2.2C2H2.CH3F/c1-25(2,3)22(32(11-5-10-29)21(35)15-34)24-30-23(19-13-18(27)8-9-20(19)28)31-33(24)14-16-6-4-7-17(26)12-16;3*1-2/h4,6-9,12-13,22,34H,5,10-11,14-15,29H2,1-3H3;2*1-2H;1H3/t22-;;;/m0.../s1.

What are the key properties of acetylene;N-(3-aminopropyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;fluoromethane?

acetylene;N-(3-aminopropyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;fluoromethane has a molecular weight of 636.56 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N-(3-aminopropyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;fluoromethane is sourced from PubChem (CID 143680526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).