N-(2-aminophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide

C19H15F3N4OS — CID 10135838

IUPACN-(2-aminophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CSc2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H15F3N4OS/c20-19(21,22)16-9-10-24-18(26-16)28-11-12-5-7-13(8-6-12)17(27)25-15-4-2-1-3-14(15)23/h1-10H,11,23H2,(H,25,27)
InChIKeyGMXVQBBEKILTMI-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.62
Rot. Bonds5

About N-(2-aminophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide

N-(2-aminophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide (PubChem CID 10135838) has the molecular formula C19H15F3N4OS and a molecular weight of 404.42 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide
PubChem CID10135838
Molecular FormulaC19H15F3N4OS
Molecular Weight404.42 g/mol
Exact Mass404.09
IUPAC NameN-(2-aminophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CSc2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H15F3N4OS/c20-19(21,22)16-9-10-24-18(26-16)28-11-12-5-7-13(8-6-12)17(27)25-15-4-2-1-3-14(15)23/h1-10H,11,23H2,(H,25,27)
InChIKeyGMXVQBBEKILTMI-UHFFFAOYSA-N
XLogP4.62
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide (CID 10135838) is N-(2-aminophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CSc2nccc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide?
The InChIKey is GMXVQBBEKILTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4OS/c20-19(21,22)16-9-10-24-18(26-16)28-11-12-5-7-13(8-6-12)17(27)25-15-4-2-1-3-14(15)23/h1-10H,11,23H2,(H,25,27).
What are the key properties of N-(2-aminophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide?
N-(2-aminophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 404.42 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 10135838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).