N-(3-fluoro-4-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C19H15F4N3O2S — CID 1164834

IUPACN-(3-fluoro-4-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C19H15F4N3O2S/c1-11-4-5-12(9-13(11)20)24-17(27)6-8-29-18-25-14(15-3-2-7-28-15)10-16(26-18)19(21,22)23/h2-5,7,9-10H,6,8H2,1H3,(H,24,27)
InChIKeyYWGYHIWWQCIHCX-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.32
Rot. Bonds6

About N-(3-fluoro-4-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-(3-fluoro-4-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 1164834) has the molecular formula C19H15F4N3O2S and a molecular weight of 425.41 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID1164834
Molecular FormulaC19H15F4N3O2S
Molecular Weight425.41 g/mol
Exact Mass425.08
IUPAC NameN-(3-fluoro-4-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1F
InChIInChI=1S/C19H15F4N3O2S/c1-11-4-5-12(9-13(11)20)24-17(27)6-8-29-18-25-14(15-3-2-7-28-15)10-16(26-18)19(21,22)23/h2-5,7,9-10H,6,8H2,1H3,(H,24,27)
InChIKeyYWGYHIWWQCIHCX-UHFFFAOYSA-N
XLogP5.32
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 1164834) is N-(3-fluoro-4-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is Cc1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is YWGYHIWWQCIHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O2S/c1-11-4-5-12(9-13(11)20)24-17(27)6-8-29-18-25-14(15-3-2-7-28-15)10-16(26-18)19(21,22)23/h2-5,7,9-10H,6,8H2,1H3,(H,24,27).
What are the key properties of N-(3-fluoro-4-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-(3-fluoro-4-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 425.41 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 1164834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).