N-[2-(cycloheptylamino)ethyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide

C17H28F2N4O — CID 119621119

IUPACN-[2-(cycloheptylamino)ethyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1nn(C(F)F)c(C)c1CC(=O)NCCNC1CCCCCC1
InChIInChI=1S/C17H28F2N4O/c1-12-15(13(2)23(22-12)17(18)19)11-16(24)21-10-9-20-14-7-5-3-4-6-8-14/h14,17,20H,3-11H2,1-2H3,(H,21,24)
InChIKeyGJGMTYVURQCSBT-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.87
Rot. Bonds7

About N-[2-(cycloheptylamino)ethyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide

N-[2-(cycloheptylamino)ethyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide (PubChem CID 119621119) has the molecular formula C17H28F2N4O and a molecular weight of 342.43 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide
PubChem CID119621119
Molecular FormulaC17H28F2N4O
Molecular Weight342.43 g/mol
Exact Mass342.22
IUPAC NameN-[2-(cycloheptylamino)ethyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1nn(C(F)F)c(C)c1CC(=O)NCCNC1CCCCCC1
InChIInChI=1S/C17H28F2N4O/c1-12-15(13(2)23(22-12)17(18)19)11-16(24)21-10-9-20-14-7-5-3-4-6-8-14/h14,17,20H,3-11H2,1-2H3,(H,21,24)
InChIKeyGJGMTYVURQCSBT-UHFFFAOYSA-N
XLogP2.87
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(cycloheptylamino)ethyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide (CID 119621119) is N-[2-(cycloheptylamino)ethyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide is Cc1nn(C(F)F)c(C)c1CC(=O)NCCNC1CCCCCC1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide?
The InChIKey is GJGMTYVURQCSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2N4O/c1-12-15(13(2)23(22-12)17(18)19)11-16(24)21-10-9-20-14-7-5-3-4-6-8-14/h14,17,20H,3-11H2,1-2H3,(H,21,24).
What are the key properties of N-[2-(cycloheptylamino)ethyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide?
N-[2-(cycloheptylamino)ethyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide has a molecular weight of 342.43 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetamide is sourced from PubChem (CID 119621119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).