3-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide

C19H15F4N3OS2 — CID 162572054

IUPAC3-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1cccs1
InChIInChI=1S/C19H15F4N3OS2/c20-13-5-3-12(4-6-13)15-10-16(19(21,22)23)26-18(25-15)29-9-7-17(27)24-11-14-2-1-8-28-14/h1-6,8,10H,7,9,11H2,(H,24,27)
InChIKeyGOZOYXFBKJAWPN-UHFFFAOYSA-N
MW441.48 g/mol
LogP5.16
Rot. Bonds7

About 3-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide

3-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 162572054) has the molecular formula C19H15F4N3OS2 and a molecular weight of 441.48 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide
PubChem CID162572054
Molecular FormulaC19H15F4N3OS2
Molecular Weight441.48 g/mol
Exact Mass441.06
IUPAC Name3-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide
SMILESO=C(CCSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1cccs1
InChIInChI=1S/C19H15F4N3OS2/c20-13-5-3-12(4-6-13)15-10-16(19(21,22)23)26-18(25-15)29-9-7-17(27)24-11-14-2-1-8-28-14/h1-6,8,10H,7,9,11H2,(H,24,27)
InChIKeyGOZOYXFBKJAWPN-UHFFFAOYSA-N
XLogP5.16
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide (CID 162572054) is 3-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide is O=C(CCSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1cccs1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is GOZOYXFBKJAWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3OS2/c20-13-5-3-12(4-6-13)15-10-16(19(21,22)23)26-18(25-15)29-9-7-17(27)24-11-14-2-1-8-28-14/h1-6,8,10H,7,9,11H2,(H,24,27).
What are the key properties of 3-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide?
3-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 441.48 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 162572054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).