4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide

C18H16F3N3O2S2 — CID 2237232

IUPAC4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide
SMILESO=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1cccs1
InChIInChI=1S/C18H16F3N3O2S2/c19-18(20,21)15-10-13(14-5-1-7-26-14)23-17(24-15)28-9-3-6-16(25)22-11-12-4-2-8-27-12/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,22,25)
InChIKeyPAFWWDCVAZBLNI-UHFFFAOYSA-N
MW427.47 g/mol
LogP5.01
Rot. Bonds8

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

4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide (PubChem CID 2237232) has the molecular formula C18H16F3N3O2S2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide
PubChem CID2237232
Molecular FormulaC18H16F3N3O2S2
Molecular Weight427.47 g/mol
Exact Mass427.06
IUPAC Name4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide
SMILESO=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1cccs1
InChIInChI=1S/C18H16F3N3O2S2/c19-18(20,21)15-10-13(14-5-1-7-26-14)23-17(24-15)28-9-3-6-16(25)22-11-12-4-2-8-27-12/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,22,25)
InChIKeyPAFWWDCVAZBLNI-UHFFFAOYSA-N
XLogP5.01
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide?
The IUPAC name of 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide (CID 2237232) is 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide.
What is the SMILES notation for 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide?
The canonical SMILES for 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide is O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1cccs1.
What is the InChIKey of 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide?
The InChIKey is PAFWWDCVAZBLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S2/c19-18(20,21)15-10-13(14-5-1-7-26-14)23-17(24-15)28-9-3-6-16(25)22-11-12-4-2-8-27-12/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,22,25).
What are the key properties of 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide?
4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide has a molecular weight of 427.47 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide is sourced from PubChem (CID 2237232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).