N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

C21H16ClF3N4O3 — CID 171352305

IUPACN-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(Oc2ccc(NC(=O)Cc3ccc(C(F)(F)F)cc3Cl)cc2)ncn1
InChIInChI=1S/C21H16ClF3N4O3/c1-12(30)28-18-10-20(27-11-26-18)32-16-6-4-15(5-7-16)29-19(31)8-13-2-3-14(9-17(13)22)21(23,24)25/h2-7,9-11H,8H2,1H3,(H,29,31)(H,26,27,28,30)
InChIKeyVVMOHSACOSHEEJ-UHFFFAOYSA-N
MW464.83 g/mol
LogP5.08
Rot. Bonds6

About N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 171352305) has the molecular formula C21H16ClF3N4O3 and a molecular weight of 464.83 g/mol. Its IUPAC name is N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID171352305
Molecular FormulaC21H16ClF3N4O3
Molecular Weight464.83 g/mol
Exact Mass464.09
IUPAC NameN-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(Oc2ccc(NC(=O)Cc3ccc(C(F)(F)F)cc3Cl)cc2)ncn1
InChIInChI=1S/C21H16ClF3N4O3/c1-12(30)28-18-10-20(27-11-26-18)32-16-6-4-15(5-7-16)29-19(31)8-13-2-3-14(9-17(13)22)21(23,24)25/h2-7,9-11H,8H2,1H3,(H,29,31)(H,26,27,28,30)
InChIKeyVVMOHSACOSHEEJ-UHFFFAOYSA-N
XLogP5.08
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.83
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (CID 171352305) is N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]acetamide is CC(=O)Nc1cc(Oc2ccc(NC(=O)Cc3ccc(C(F)(F)F)cc3Cl)cc2)ncn1.
What is the InChIKey of N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VVMOHSACOSHEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O3/c1-12(30)28-18-10-20(27-11-26-18)32-16-6-4-15(5-7-16)29-19(31)8-13-2-3-14(9-17(13)22)21(23,24)25/h2-7,9-11H,8H2,1H3,(H,29,31)(H,26,27,28,30).
What are the key properties of N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 464.83 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 171352305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).