5-(trifluoromethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile

C17H12F6N4O2S — CID 57335348

IUPAC5-(trifluoromethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(C(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C17H12F6N4O2S/c18-16(19,20)11-3-1-2-4-13(11)30(28,29)10-5-6-27(9-10)15-12(17(21,22)23)8-25-14(7-24)26-15/h1-4,8,10H,5-6,9H2/t10-/m0/s1
InChIKeyQIQIWXXHYLRMSC-JTQLQIEISA-N
MW450.36 g/mol
LogP3.44
Rot. Bonds3

About 5-(trifluoromethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile

5-(trifluoromethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 57335348) has the molecular formula C17H12F6N4O2S and a molecular weight of 450.36 g/mol. Its IUPAC name is 5-(trifluoromethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-(trifluoromethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
PubChem CID57335348
Molecular FormulaC17H12F6N4O2S
Molecular Weight450.36 g/mol
Exact Mass450.06
IUPAC Name5-(trifluoromethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(C(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C17H12F6N4O2S/c18-16(19,20)11-3-1-2-4-13(11)30(28,29)10-5-6-27(9-10)15-12(17(21,22)23)8-25-14(7-24)26-15/h1-4,8,10H,5-6,9H2/t10-/m0/s1
InChIKeyQIQIWXXHYLRMSC-JTQLQIEISA-N
XLogP3.44
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-(trifluoromethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (CID 57335348) is 5-(trifluoromethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-(trifluoromethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-(trifluoromethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is N#Cc1ncc(C(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of 5-(trifluoromethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is QIQIWXXHYLRMSC-JTQLQIEISA-N. The full InChI is InChI=1S/C17H12F6N4O2S/c18-16(19,20)11-3-1-2-4-13(11)30(28,29)10-5-6-27(9-10)15-12(17(21,22)23)8-25-14(7-24)26-15/h1-4,8,10H,5-6,9H2/t10-/m0/s1.
What are the key properties of 5-(trifluoromethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
5-(trifluoromethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 450.36 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 57335348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).