N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2,4-difluorobenzamide

C17H21F2N5O — CID 91772276

IUPACN-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2,4-difluorobenzamide
SMILESCN(C)Cc1nnc(C2CC(NC(=O)c3ccc(F)cc3F)C2)n1C
InChIInChI=1S/C17H21F2N5O/c1-23(2)9-15-21-22-16(24(15)3)10-6-12(7-10)20-17(25)13-5-4-11(18)8-14(13)19/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,20,25)
InChIKeyOOCWTNZYZPLFSP-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.83
Rot. Bonds5

About N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2,4-difluorobenzamide

N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2,4-difluorobenzamide (PubChem CID 91772276) has the molecular formula C17H21F2N5O and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2,4-difluorobenzamide
PubChem CID91772276
Molecular FormulaC17H21F2N5O
Molecular Weight349.39 g/mol
Exact Mass349.17
IUPAC NameN-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2,4-difluorobenzamide
SMILESCN(C)Cc1nnc(C2CC(NC(=O)c3ccc(F)cc3F)C2)n1C
InChIInChI=1S/C17H21F2N5O/c1-23(2)9-15-21-22-16(24(15)3)10-6-12(7-10)20-17(25)13-5-4-11(18)8-14(13)19/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,20,25)
InChIKeyOOCWTNZYZPLFSP-UHFFFAOYSA-N
XLogP1.83
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2,4-difluorobenzamide?
The IUPAC name of N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2,4-difluorobenzamide (CID 91772276) is N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2,4-difluorobenzamide is CN(C)Cc1nnc(C2CC(NC(=O)c3ccc(F)cc3F)C2)n1C.
What is the InChIKey of N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2,4-difluorobenzamide?
The InChIKey is OOCWTNZYZPLFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O/c1-23(2)9-15-21-22-16(24(15)3)10-6-12(7-10)20-17(25)13-5-4-11(18)8-14(13)19/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,20,25).
What are the key properties of N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2,4-difluorobenzamide?
N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2,4-difluorobenzamide has a molecular weight of 349.39 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2,4-difluorobenzamide is sourced from PubChem (CID 91772276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).