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

C20H17F3N4OS — CID 3145638

IUPAC2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)propanamide
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCc1cccnc1
InChIInChI=1S/C20H17F3N4OS/c1-13(18(28)25-12-14-6-5-9-24-11-14)29-19-26-16(15-7-3-2-4-8-15)10-17(27-19)20(21,22)23/h2-11,13H,12H2,1H3,(H,25,28)
InChIKeyQKCPYYZMGWXASZ-UHFFFAOYSA-N
MW418.44 g/mol
LogP4.35
Rot. Bonds6

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

2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 3145638) has the molecular formula C20H17F3N4OS and a molecular weight of 418.44 g/mol. Its IUPAC name is 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)propanamide
PubChem CID3145638
Molecular FormulaC20H17F3N4OS
Molecular Weight418.44 g/mol
Exact Mass418.11
IUPAC Name2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)propanamide
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCc1cccnc1
InChIInChI=1S/C20H17F3N4OS/c1-13(18(28)25-12-14-6-5-9-24-11-14)29-19-26-16(15-7-3-2-4-8-15)10-17(27-19)20(21,22)23/h2-11,13H,12H2,1H3,(H,25,28)
InChIKeyQKCPYYZMGWXASZ-UHFFFAOYSA-N
XLogP4.35
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)propanamide (CID 3145638) is 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)propanamide is CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCc1cccnc1.
What is the InChIKey of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is QKCPYYZMGWXASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4OS/c1-13(18(28)25-12-14-6-5-9-24-11-14)29-19-26-16(15-7-3-2-4-8-15)10-17(27-19)20(21,22)23/h2-11,13H,12H2,1H3,(H,25,28).
What are the key properties of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)propanamide?
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 418.44 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 3145638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).