N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide

C21H19Cl2F3N4O2 — CID 147661235

IUPACN-[2-(4-chloro-3-methoxyanilino)ethyl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCOc1cc(NCCNC(=O)Cn2nc(-c3ccccc3)c(Cl)c2C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H19Cl2F3N4O2/c1-32-16-11-14(7-8-15(16)22)27-9-10-28-17(31)12-30-20(21(24,25)26)18(23)19(29-30)13-5-3-2-4-6-13/h2-8,11,27H,9-10,12H2,1H3,(H,28,31)
InChIKeyGLJZHNKWSDKGLR-UHFFFAOYSA-N
MW487.31 g/mol
LogP5.11
Rot. Bonds8

About N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 147661235) has the molecular formula C21H19Cl2F3N4O2 and a molecular weight of 487.31 g/mol. Its IUPAC name is N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chloro-3-methoxyanilino)ethyl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID147661235
Molecular FormulaC21H19Cl2F3N4O2
Molecular Weight487.31 g/mol
Exact Mass486.08
IUPAC NameN-[2-(4-chloro-3-methoxyanilino)ethyl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCOc1cc(NCCNC(=O)Cn2nc(-c3ccccc3)c(Cl)c2C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H19Cl2F3N4O2/c1-32-16-11-14(7-8-15(16)22)27-9-10-28-17(31)12-30-20(21(24,25)26)18(23)19(29-30)13-5-3-2-4-6-13/h2-8,11,27H,9-10,12H2,1H3,(H,28,31)
InChIKeyGLJZHNKWSDKGLR-UHFFFAOYSA-N
XLogP5.11
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.31
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-chloro-3-methoxyanilino)ethyl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 147661235) is N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide is COc1cc(NCCNC(=O)Cn2nc(-c3ccccc3)c(Cl)c2C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is GLJZHNKWSDKGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4O2/c1-32-16-11-14(7-8-15(16)22)27-9-10-28-17(31)12-30-20(21(24,25)26)18(23)19(29-30)13-5-3-2-4-6-13/h2-8,11,27H,9-10,12H2,1H3,(H,28,31).
What are the key properties of N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 487.31 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-methoxyanilino)ethyl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 147661235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).