5-nitro-2-pyrimidin-2-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide

C18H11F3N4O3S — CID 170761018

IUPAC5-nitro-2-pyrimidin-2-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cc([N+](=O)[O-])ccc1Sc1ncccn1
InChIInChI=1S/C18H11F3N4O3S/c19-18(20,21)11-2-4-12(5-3-11)24-16(26)14-10-13(25(27)28)6-7-15(14)29-17-22-8-1-9-23-17/h1-10H,(H,24,26)
InChIKeyYRQVWMQFNXSXSV-UHFFFAOYSA-N
MW420.37 g/mol
LogP4.81
Rot. Bonds5

About 5-nitro-2-pyrimidin-2-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide

5-nitro-2-pyrimidin-2-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 170761018) has the molecular formula C18H11F3N4O3S and a molecular weight of 420.37 g/mol. Its IUPAC name is 5-nitro-2-pyrimidin-2-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-nitro-2-pyrimidin-2-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID170761018
Molecular FormulaC18H11F3N4O3S
Molecular Weight420.37 g/mol
Exact Mass420.05
IUPAC Name5-nitro-2-pyrimidin-2-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cc([N+](=O)[O-])ccc1Sc1ncccn1
InChIInChI=1S/C18H11F3N4O3S/c19-18(20,21)11-2-4-12(5-3-11)24-16(26)14-10-13(25(27)28)6-7-15(14)29-17-22-8-1-9-23-17/h1-10H,(H,24,26)
InChIKeyYRQVWMQFNXSXSV-UHFFFAOYSA-N
XLogP4.81
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-pyrimidin-2-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-nitro-2-pyrimidin-2-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide (CID 170761018) is 5-nitro-2-pyrimidin-2-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-nitro-2-pyrimidin-2-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-nitro-2-pyrimidin-2-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1cc([N+](=O)[O-])ccc1Sc1ncccn1.
What is the InChIKey of 5-nitro-2-pyrimidin-2-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YRQVWMQFNXSXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O3S/c19-18(20,21)11-2-4-12(5-3-11)24-16(26)14-10-13(25(27)28)6-7-15(14)29-17-22-8-1-9-23-17/h1-10H,(H,24,26).
What are the key properties of 5-nitro-2-pyrimidin-2-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide?
5-nitro-2-pyrimidin-2-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 420.37 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-pyrimidin-2-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 170761018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).