N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-(triazol-1-yl)acetamide

C20H16ClFN6O — CID 171770196

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-(triazol-1-yl)acetamide
SMILESO=C(Cn1ccnn1)N(Cc1cc(F)cc(Cl)c1)c1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C20H16ClFN6O/c21-16-7-14(8-17(22)9-16)11-28(20(29)12-27-6-5-25-26-27)18-3-1-15(2-4-18)19-10-23-13-24-19/h1-10,13H,11-12H2,(H,23,24)
InChIKeyKBBBIDIAZOVACD-UHFFFAOYSA-N
MW410.84 g/mol
LogP3.69
Rot. Bonds6

About N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-(triazol-1-yl)acetamide

N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-(triazol-1-yl)acetamide (PubChem CID 171770196) has the molecular formula C20H16ClFN6O and a molecular weight of 410.84 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-(triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-(triazol-1-yl)acetamide
PubChem CID171770196
Molecular FormulaC20H16ClFN6O
Molecular Weight410.84 g/mol
Exact Mass410.11
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-(triazol-1-yl)acetamide
SMILESO=C(Cn1ccnn1)N(Cc1cc(F)cc(Cl)c1)c1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C20H16ClFN6O/c21-16-7-14(8-17(22)9-16)11-28(20(29)12-27-6-5-25-26-27)18-3-1-15(2-4-18)19-10-23-13-24-19/h1-10,13H,11-12H2,(H,23,24)
InChIKeyKBBBIDIAZOVACD-UHFFFAOYSA-N
XLogP3.69
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-(triazol-1-yl)acetamide?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-(triazol-1-yl)acetamide (CID 171770196) is N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-(triazol-1-yl)acetamide.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-(triazol-1-yl)acetamide?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-(triazol-1-yl)acetamide is O=C(Cn1ccnn1)N(Cc1cc(F)cc(Cl)c1)c1ccc(-c2cnc[nH]2)cc1.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-(triazol-1-yl)acetamide?
The InChIKey is KBBBIDIAZOVACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN6O/c21-16-7-14(8-17(22)9-16)11-28(20(29)12-27-6-5-25-26-27)18-3-1-15(2-4-18)19-10-23-13-24-19/h1-10,13H,11-12H2,(H,23,24).
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-(triazol-1-yl)acetamide?
N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-(triazol-1-yl)acetamide has a molecular weight of 410.84 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-(triazol-1-yl)acetamide is sourced from PubChem (CID 171770196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).