N-(4-acetamidophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C23H21F3N4O3S — CID 1166587

IUPACN-(4-acetamidophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIInChI=1S/C23H21F3N4O3S/c1-14(31)27-16-5-7-17(8-6-16)28-21(32)11-12-34-22-29-19(13-20(30-22)23(24,25)26)15-3-9-18(33-2)10-4-15/h3-10,13H,11-12H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyWSNFCXRZAPEOBD-UHFFFAOYSA-N
MW490.51 g/mol
LogP5.25
Rot. Bonds8

About N-(4-acetamidophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-(4-acetamidophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 1166587) has the molecular formula C23H21F3N4O3S and a molecular weight of 490.51 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID1166587
Molecular FormulaC23H21F3N4O3S
Molecular Weight490.51 g/mol
Exact Mass490.13
IUPAC NameN-(4-acetamidophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIInChI=1S/C23H21F3N4O3S/c1-14(31)27-16-5-7-17(8-6-16)28-21(32)11-12-34-22-29-19(13-20(30-22)23(24,25)26)15-3-9-18(33-2)10-4-15/h3-10,13H,11-12H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyWSNFCXRZAPEOBD-UHFFFAOYSA-N
XLogP5.25
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.51
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(4-acetamidophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 1166587) is N-(4-acetamidophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(4-acetamidophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(NC(C)=O)cc3)n2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is WSNFCXRZAPEOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3S/c1-14(31)27-16-5-7-17(8-6-16)28-21(32)11-12-34-22-29-19(13-20(30-22)23(24,25)26)15-3-9-18(33-2)10-4-15/h3-10,13H,11-12H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of N-(4-acetamidophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-(4-acetamidophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 490.51 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 1166587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).