2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one

C18H18F3N3OS — CID 3145657

IUPAC2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCCC1
InChIInChI=1S/C18H18F3N3OS/c1-12(16(25)24-9-5-6-10-24)26-17-22-14(13-7-3-2-4-8-13)11-15(23-17)18(19,20)21/h2-4,7-8,11-12H,5-6,9-10H2,1H3
InChIKeySMFHVUMOGMGCKT-UHFFFAOYSA-N
MW381.42 g/mol
LogP4.27
Rot. Bonds4

About 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one

2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 3145657) has the molecular formula C18H18F3N3OS and a molecular weight of 381.42 g/mol. Its IUPAC name is 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID3145657
Molecular FormulaC18H18F3N3OS
Molecular Weight381.42 g/mol
Exact Mass381.11
IUPAC Name2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCCC1
InChIInChI=1S/C18H18F3N3OS/c1-12(16(25)24-9-5-6-10-24)26-17-22-14(13-7-3-2-4-8-13)11-15(23-17)18(19,20)21/h2-4,7-8,11-12H,5-6,9-10H2,1H3
InChIKeySMFHVUMOGMGCKT-UHFFFAOYSA-N
XLogP4.27
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one (CID 3145657) is 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one is CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCCC1.
What is the InChIKey of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is SMFHVUMOGMGCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3OS/c1-12(16(25)24-9-5-6-10-24)26-17-22-14(13-7-3-2-4-8-13)11-15(23-17)18(19,20)21/h2-4,7-8,11-12H,5-6,9-10H2,1H3.
What are the key properties of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 381.42 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 3145657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).