2-[5-(4-chloro-3-fluorophenyl)-2-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-N-[(2,6-dimethyl-4-pyridinyl)methyl]acetamide

C22H23ClFN5O — CID 155789667

IUPAC2-[5-(4-chloro-3-fluorophenyl)-2-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-N-[(2,6-dimethyl-4-pyridinyl)methyl]acetamide
SMILESCc1cc(CNC(=O)Cc2nc(-c3ccc(Cl)c(F)c3)nn2CC2CC2)cc(C)n1
InChIInChI=1S/C22H23ClFN5O/c1-13-7-16(8-14(2)26-13)11-25-21(30)10-20-27-22(28-29(20)12-15-3-4-15)17-5-6-18(23)19(24)9-17/h5-9,15H,3-4,10-12H2,1-2H3,(H,25,30)
InChIKeyATHPHOTVXKFEPY-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.02
Rot. Bonds7

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

2-[5-(4-chloro-3-fluorophenyl)-2-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-N-[(2,6-dimethyl-4-pyridinyl)methyl]acetamide (PubChem CID 155789667) has the molecular formula C22H23ClFN5O and a molecular weight of 427.91 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-fluorophenyl)-2-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-N-[(2,6-dimethyl-4-pyridinyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-chloro-3-fluorophenyl)-2-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-N-[(2,6-dimethyl-4-pyridinyl)methyl]acetamide
PubChem CID155789667
Molecular FormulaC22H23ClFN5O
Molecular Weight427.91 g/mol
Exact Mass427.16
IUPAC Name2-[5-(4-chloro-3-fluorophenyl)-2-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-N-[(2,6-dimethyl-4-pyridinyl)methyl]acetamide
SMILESCc1cc(CNC(=O)Cc2nc(-c3ccc(Cl)c(F)c3)nn2CC2CC2)cc(C)n1
InChIInChI=1S/C22H23ClFN5O/c1-13-7-16(8-14(2)26-13)11-25-21(30)10-20-27-22(28-29(20)12-15-3-4-15)17-5-6-18(23)19(24)9-17/h5-9,15H,3-4,10-12H2,1-2H3,(H,25,30)
InChIKeyATHPHOTVXKFEPY-UHFFFAOYSA-N
XLogP4.02
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-(4-chloro-3-fluorophenyl)-2-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-N-[(2,6-dimethyl-4-pyridinyl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-2-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-N-[(2,6-dimethyl-4-pyridinyl)methyl]acetamide?
The IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-2-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-N-[(2,6-dimethyl-4-pyridinyl)methyl]acetamide (CID 155789667) is 2-[5-(4-chloro-3-fluorophenyl)-2-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-N-[(2,6-dimethyl-4-pyridinyl)methyl]acetamide.
What is the SMILES notation for 2-[5-(4-chloro-3-fluorophenyl)-2-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-N-[(2,6-dimethyl-4-pyridinyl)methyl]acetamide?
The canonical SMILES for 2-[5-(4-chloro-3-fluorophenyl)-2-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-N-[(2,6-dimethyl-4-pyridinyl)methyl]acetamide is Cc1cc(CNC(=O)Cc2nc(-c3ccc(Cl)c(F)c3)nn2CC2CC2)cc(C)n1.
What is the InChIKey of 2-[5-(4-chloro-3-fluorophenyl)-2-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-N-[(2,6-dimethyl-4-pyridinyl)methyl]acetamide?
The InChIKey is ATHPHOTVXKFEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O/c1-13-7-16(8-14(2)26-13)11-25-21(30)10-20-27-22(28-29(20)12-15-3-4-15)17-5-6-18(23)19(24)9-17/h5-9,15H,3-4,10-12H2,1-2H3,(H,25,30).
What are the key properties of 2-[5-(4-chloro-3-fluorophenyl)-2-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-N-[(2,6-dimethyl-4-pyridinyl)methyl]acetamide?
2-[5-(4-chloro-3-fluorophenyl)-2-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-N-[(2,6-dimethyl-4-pyridinyl)methyl]acetamide has a molecular weight of 427.91 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-3-fluorophenyl)-2-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-N-[(2,6-dimethyl-4-pyridinyl)methyl]acetamide is sourced from PubChem (CID 155789667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).