1-[3-[(2R)-2-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropyl]pyrimidine-2,4-dione

C17H19F3N2O4S — CID 58218201

IUPAC1-[3-[(2R)-2-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropyl]pyrimidine-2,4-dione
SMILESC[C@@H](CS(=O)(=O)CCCn1ccc(=O)[nH]c1=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H19F3N2O4S/c1-12(13-5-2-3-6-14(13)17(18,19)20)11-27(25,26)10-4-8-22-9-7-15(23)21-16(22)24/h2-3,5-7,9,12H,4,8,10-11H2,1H3,(H,21,23,24)/t12-/m0/s1
InChIKeyHAVGZKVCSGFWTJ-LBPRGKRZSA-N
MW404.41 g/mol
LogP2.16
Rot. Bonds7

About 1-[3-[(2R)-2-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropyl]pyrimidine-2,4-dione

1-[3-[(2R)-2-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropyl]pyrimidine-2,4-dione (PubChem CID 58218201) has the molecular formula C17H19F3N2O4S and a molecular weight of 404.41 g/mol. Its IUPAC name is 1-[3-[(2R)-2-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(2R)-2-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropyl]pyrimidine-2,4-dione
PubChem CID58218201
Molecular FormulaC17H19F3N2O4S
Molecular Weight404.41 g/mol
Exact Mass404.10
IUPAC Name1-[3-[(2R)-2-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropyl]pyrimidine-2,4-dione
SMILESC[C@@H](CS(=O)(=O)CCCn1ccc(=O)[nH]c1=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H19F3N2O4S/c1-12(13-5-2-3-6-14(13)17(18,19)20)11-27(25,26)10-4-8-22-9-7-15(23)21-16(22)24/h2-3,5-7,9,12H,4,8,10-11H2,1H3,(H,21,23,24)/t12-/m0/s1
InChIKeyHAVGZKVCSGFWTJ-LBPRGKRZSA-N
XLogP2.16
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-2-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(2R)-2-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropyl]pyrimidine-2,4-dione (CID 58218201) is 1-[3-[(2R)-2-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(2R)-2-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(2R)-2-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropyl]pyrimidine-2,4-dione is C[C@@H](CS(=O)(=O)CCCn1ccc(=O)[nH]c1=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[3-[(2R)-2-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropyl]pyrimidine-2,4-dione?
The InChIKey is HAVGZKVCSGFWTJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19F3N2O4S/c1-12(13-5-2-3-6-14(13)17(18,19)20)11-27(25,26)10-4-8-22-9-7-15(23)21-16(22)24/h2-3,5-7,9,12H,4,8,10-11H2,1H3,(H,21,23,24)/t12-/m0/s1.
What are the key properties of 1-[3-[(2R)-2-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropyl]pyrimidine-2,4-dione?
1-[3-[(2R)-2-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropyl]pyrimidine-2,4-dione has a molecular weight of 404.41 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-2-[2-(trifluoromethyl)phenyl]propyl]sulfonylpropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58218201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).