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

C21H19Cl2F3N4O3 — CID 163850904

IUPACN-[2-(4-chloro-3-hydroxyanilino)ethyl]-2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c(Cl)c1C(O)c1ccccc1)NCCNc1ccc(Cl)c(O)c1
InChIInChI=1S/C21H19Cl2F3N4O3/c22-14-7-6-13(10-15(14)31)27-8-9-28-16(32)11-30-18(17(23)20(29-30)21(24,25)26)19(33)12-4-2-1-3-5-12/h1-7,10,19,27,31,33H,8-9,11H2,(H,28,32)
InChIKeyOUGIPDNQIFQRFN-UHFFFAOYSA-N
MW503.31 g/mol
LogP4.22
Rot. Bonds8

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

N-[2-(4-chloro-3-hydroxyanilino)ethyl]-2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 163850904) has the molecular formula C21H19Cl2F3N4O3 and a molecular weight of 503.31 g/mol. Its IUPAC name is N-[2-(4-chloro-3-hydroxyanilino)ethyl]-2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chloro-3-hydroxyanilino)ethyl]-2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID163850904
Molecular FormulaC21H19Cl2F3N4O3
Molecular Weight503.31 g/mol
Exact Mass502.08
IUPAC NameN-[2-(4-chloro-3-hydroxyanilino)ethyl]-2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c(Cl)c1C(O)c1ccccc1)NCCNc1ccc(Cl)c(O)c1
InChIInChI=1S/C21H19Cl2F3N4O3/c22-14-7-6-13(10-15(14)31)27-8-9-28-16(32)11-30-18(17(23)20(29-30)21(24,25)26)19(33)12-4-2-1-3-5-12/h1-7,10,19,27,31,33H,8-9,11H2,(H,28,32)
InChIKeyOUGIPDNQIFQRFN-UHFFFAOYSA-N
XLogP4.22
TPSA99.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.31
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-hydroxyanilino)ethyl]-2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[2-(4-chloro-3-hydroxyanilino)ethyl]-2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 163850904) is N-[2-(4-chloro-3-hydroxyanilino)ethyl]-2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[2-(4-chloro-3-hydroxyanilino)ethyl]-2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[2-(4-chloro-3-hydroxyanilino)ethyl]-2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c(Cl)c1C(O)c1ccccc1)NCCNc1ccc(Cl)c(O)c1.
What is the InChIKey of N-[2-(4-chloro-3-hydroxyanilino)ethyl]-2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is OUGIPDNQIFQRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4O3/c22-14-7-6-13(10-15(14)31)27-8-9-28-16(32)11-30-18(17(23)20(29-30)21(24,25)26)19(33)12-4-2-1-3-5-12/h1-7,10,19,27,31,33H,8-9,11H2,(H,28,32).
What are the key properties of N-[2-(4-chloro-3-hydroxyanilino)ethyl]-2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[2-(4-chloro-3-hydroxyanilino)ethyl]-2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 503.31 g/mol, XLogP of 4.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-hydroxyanilino)ethyl]-2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 163850904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).