2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

C18H13F4N3O2S — CID 1146170

IUPAC2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1ccco1
InChIInChI=1S/C18H13F4N3O2S/c19-12-5-3-11(4-6-12)14-8-15(18(20,21)22)25-17(24-14)28-10-16(26)23-9-13-2-1-7-27-13/h1-8H,9-10H2,(H,23,26)
InChIKeyCRACRKHCZRZXBF-UHFFFAOYSA-N
MW411.38 g/mol
LogP4.30
Rot. Bonds6

About 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (PubChem CID 1146170) has the molecular formula C18H13F4N3O2S and a molecular weight of 411.38 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
PubChem CID1146170
Molecular FormulaC18H13F4N3O2S
Molecular Weight411.38 g/mol
Exact Mass411.07
IUPAC Name2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1ccco1
InChIInChI=1S/C18H13F4N3O2S/c19-12-5-3-11(4-6-12)14-8-15(18(20,21)22)25-17(24-14)28-10-16(26)23-9-13-2-1-7-27-13/h1-8H,9-10H2,(H,23,26)
InChIKeyCRACRKHCZRZXBF-UHFFFAOYSA-N
XLogP4.30
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-cyclohexylquinazolin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 1465905
N-(Furan-2-ylmethyl)-3-((4-(methyl(propyl)amino)-6-(trifluoromethyl)pyrimidin-2-yl)thio)propanamide
CID 155541857
1-(3-{[4-(2-Furyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}propanoyl)-1,2,3,4-tetrahydroquinoline
CID 1164778
2-(4,6-diaminopyrimidin-2-ylthio)-N-(2-furylmethyl)acetamide
CID 2148140
2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-N-(2-furylmethyl)acetamide
CID 588017
N-(2-furylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]propanamide
CID 653926
2-amino-N-(2-fluorobenzyl)-6-(furan-2-yl)pyrimidine-4-carboxamide
CID 11483771
2-amino-N-(4-fluorobenzyl)-6-(furan-2-yl)pyrimidine-4-carboxamide
CID 45267125
2-amino-N-(3-fluorobenzyl)-6-(furan-2-yl)pyrimidine-4-carboxamide
CID 45270541
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-furan-2-ylmethyl-acetamide
CID 648071
2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-1-(4-phenyl-piperazin-1-yl)-ethanone
CID 648741
2-[2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 648793

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (CID 1146170) is 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1ccco1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The InChIKey is CRACRKHCZRZXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O2S/c19-12-5-3-11(4-6-12)14-8-15(18(20,21)22)25-17(24-14)28-10-16(26)23-9-13-2-1-7-27-13/h1-8H,9-10H2,(H,23,26).
What are the key properties of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide has a molecular weight of 411.38 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 1146170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).