2-(2-chloro-6-fluorophenyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide

C18H23ClFN5O — CID 91760470

IUPAC2-(2-chloro-6-fluorophenyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide
SMILESCN(C)Cc1nnc(C2CC(NC(=O)Cc3c(F)cccc3Cl)C2)n1C
InChIInChI=1S/C18H23ClFN5O/c1-24(2)10-16-22-23-18(25(16)3)11-7-12(8-11)21-17(26)9-13-14(19)5-4-6-15(13)20/h4-6,11-12H,7-10H2,1-3H3,(H,21,26)
InChIKeyHMAWHXDGXITHSQ-UHFFFAOYSA-N
MW379.87 g/mol
LogP2.27
Rot. Bonds6

About 2-(2-chloro-6-fluorophenyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide

2-(2-chloro-6-fluorophenyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide (PubChem CID 91760470) has the molecular formula C18H23ClFN5O and a molecular weight of 379.87 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide
PubChem CID91760470
Molecular FormulaC18H23ClFN5O
Molecular Weight379.87 g/mol
Exact Mass379.16
IUPAC Name2-(2-chloro-6-fluorophenyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide
SMILESCN(C)Cc1nnc(C2CC(NC(=O)Cc3c(F)cccc3Cl)C2)n1C
InChIInChI=1S/C18H23ClFN5O/c1-24(2)10-16-22-23-18(25(16)3)11-7-12(8-11)21-17(26)9-13-14(19)5-4-6-15(13)20/h4-6,11-12H,7-10H2,1-3H3,(H,21,26)
InChIKeyHMAWHXDGXITHSQ-UHFFFAOYSA-N
XLogP2.27
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide (CID 91760470) is 2-(2-chloro-6-fluorophenyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide is CN(C)Cc1nnc(C2CC(NC(=O)Cc3c(F)cccc3Cl)C2)n1C.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The InChIKey is HMAWHXDGXITHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN5O/c1-24(2)10-16-22-23-18(25(16)3)11-7-12(8-11)21-17(26)9-13-14(19)5-4-6-15(13)20/h4-6,11-12H,7-10H2,1-3H3,(H,21,26).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
2-(2-chloro-6-fluorophenyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide has a molecular weight of 379.87 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide is sourced from PubChem (CID 91760470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).