N-(2-methoxy-5-nitrophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C15H13F3N4O4S — CID 42940143

IUPACN-(2-methoxy-5-nitrophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nccc(C(F)(F)F)n1
InChIInChI=1S/C15H13F3N4O4S/c1-8(27-14-19-6-5-12(21-14)15(16,17)18)13(23)20-10-7-9(22(24)25)3-4-11(10)26-2/h3-8H,1-2H3,(H,20,23)
InChIKeyWHPGJDJMLMTEHL-UHFFFAOYSA-N
MW402.35 g/mol
LogP3.53
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-(2-methoxy-5-nitrophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 42940143) has the molecular formula C15H13F3N4O4S and a molecular weight of 402.35 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID42940143
Molecular FormulaC15H13F3N4O4S
Molecular Weight402.35 g/mol
Exact Mass402.06
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nccc(C(F)(F)F)n1
InChIInChI=1S/C15H13F3N4O4S/c1-8(27-14-19-6-5-12(21-14)15(16,17)18)13(23)20-10-7-9(22(24)25)3-4-11(10)26-2/h3-8H,1-2H3,(H,20,23)
InChIKeyWHPGJDJMLMTEHL-UHFFFAOYSA-N
XLogP3.53
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-(2-methoxy-5-nitrophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 42940143) is N-(2-methoxy-5-nitrophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nccc(C(F)(F)F)n1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is WHPGJDJMLMTEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O4S/c1-8(27-14-19-6-5-12(21-14)15(16,17)18)13(23)20-10-7-9(22(24)25)3-4-11(10)26-2/h3-8H,1-2H3,(H,20,23).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-(2-methoxy-5-nitrophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 402.35 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 42940143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).