2-[4-[4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]cyclohexanecarbonyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide

C29H34BrF2N7O2 — CID 166344112

IUPAC2-[4-[4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]cyclohexanecarbonyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2CCN(C(=O)C3CCC(n4cc(-c5cc(F)c(Br)c(F)c5N)nn4)CC3)CC2)c1C
InChIInChI=1S/C29H34BrF2N7O2/c1-17-4-3-5-23(18(17)2)34-25(40)16-37-10-12-38(13-11-37)29(41)19-6-8-20(9-7-19)39-15-24(35-36-39)21-14-22(31)26(30)27(32)28(21)33/h3-5,14-15,19-20H,6-13,16,33H2,1-2H3,(H,34,40)
InChIKeyNGXZYPCOVWAIQR-UHFFFAOYSA-N
MW630.54 g/mol
LogP4.70
Rot. Bonds6

About 2-[4-[4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]cyclohexanecarbonyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide

2-[4-[4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]cyclohexanecarbonyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 166344112) has the molecular formula C29H34BrF2N7O2 and a molecular weight of 630.54 g/mol. Its IUPAC name is 2-[4-[4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]cyclohexanecarbonyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]cyclohexanecarbonyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID166344112
Molecular FormulaC29H34BrF2N7O2
Molecular Weight630.54 g/mol
Exact Mass629.19
IUPAC Name2-[4-[4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]cyclohexanecarbonyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2CCN(C(=O)C3CCC(n4cc(-c5cc(F)c(Br)c(F)c5N)nn4)CC3)CC2)c1C
InChIInChI=1S/C29H34BrF2N7O2/c1-17-4-3-5-23(18(17)2)34-25(40)16-37-10-12-38(13-11-37)29(41)19-6-8-20(9-7-19)39-15-24(35-36-39)21-14-22(31)26(30)27(32)28(21)33/h3-5,14-15,19-20H,6-13,16,33H2,1-2H3,(H,34,40)
InChIKeyNGXZYPCOVWAIQR-UHFFFAOYSA-N
XLogP4.70
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.54
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]cyclohexanecarbonyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]cyclohexanecarbonyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide (CID 166344112) is 2-[4-[4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]cyclohexanecarbonyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]cyclohexanecarbonyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]cyclohexanecarbonyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CN2CCN(C(=O)C3CCC(n4cc(-c5cc(F)c(Br)c(F)c5N)nn4)CC3)CC2)c1C.
What is the InChIKey of 2-[4-[4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]cyclohexanecarbonyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is NGXZYPCOVWAIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrF2N7O2/c1-17-4-3-5-23(18(17)2)34-25(40)16-37-10-12-38(13-11-37)29(41)19-6-8-20(9-7-19)39-15-24(35-36-39)21-14-22(31)26(30)27(32)28(21)33/h3-5,14-15,19-20H,6-13,16,33H2,1-2H3,(H,34,40).
What are the key properties of 2-[4-[4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]cyclohexanecarbonyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
2-[4-[4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]cyclohexanecarbonyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 630.54 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]cyclohexanecarbonyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 166344112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).