(3R)-1-(2,2,2-trifluoroethyl)-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpyrrolidin-2-one

C9H9F6N5OS — CID 95629981

IUPAC(3R)-1-(2,2,2-trifluoroethyl)-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpyrrolidin-2-one
SMILESO=C1[C@H](Sc2nnnn2CC(F)(F)F)CCN1CC(F)(F)F
InChIInChI=1S/C9H9F6N5OS/c10-8(11,12)3-19-2-1-5(6(19)21)22-7-16-17-18-20(7)4-9(13,14)15/h5H,1-4H2/t5-/m1/s1
InChIKeyUSCKPUFWOIKMFY-RXMQYKEDSA-N
MW349.26 g/mol
LogP1.49
Rot. Bonds4

About (3R)-1-(2,2,2-trifluoroethyl)-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpyrrolidin-2-one

(3R)-1-(2,2,2-trifluoroethyl)-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpyrrolidin-2-one (PubChem CID 95629981) has the molecular formula C9H9F6N5OS and a molecular weight of 349.26 g/mol. Its IUPAC name is (3R)-1-(2,2,2-trifluoroethyl)-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-(2,2,2-trifluoroethyl)-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpyrrolidin-2-one
PubChem CID95629981
Molecular FormulaC9H9F6N5OS
Molecular Weight349.26 g/mol
Exact Mass349.04
IUPAC Name(3R)-1-(2,2,2-trifluoroethyl)-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpyrrolidin-2-one
SMILESO=C1[C@H](Sc2nnnn2CC(F)(F)F)CCN1CC(F)(F)F
InChIInChI=1S/C9H9F6N5OS/c10-8(11,12)3-19-2-1-5(6(19)21)22-7-16-17-18-20(7)4-9(13,14)15/h5H,1-4H2/t5-/m1/s1
InChIKeyUSCKPUFWOIKMFY-RXMQYKEDSA-N
XLogP1.49
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,2,2-trifluoroethyl)-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpyrrolidin-2-one?
The IUPAC name of (3R)-1-(2,2,2-trifluoroethyl)-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpyrrolidin-2-one (CID 95629981) is (3R)-1-(2,2,2-trifluoroethyl)-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpyrrolidin-2-one.
What is the SMILES notation for (3R)-1-(2,2,2-trifluoroethyl)-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpyrrolidin-2-one?
The canonical SMILES for (3R)-1-(2,2,2-trifluoroethyl)-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpyrrolidin-2-one is O=C1[C@H](Sc2nnnn2CC(F)(F)F)CCN1CC(F)(F)F.
What is the InChIKey of (3R)-1-(2,2,2-trifluoroethyl)-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpyrrolidin-2-one?
The InChIKey is USCKPUFWOIKMFY-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H9F6N5OS/c10-8(11,12)3-19-2-1-5(6(19)21)22-7-16-17-18-20(7)4-9(13,14)15/h5H,1-4H2/t5-/m1/s1.
What are the key properties of (3R)-1-(2,2,2-trifluoroethyl)-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpyrrolidin-2-one?
(3R)-1-(2,2,2-trifluoroethyl)-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpyrrolidin-2-one has a molecular weight of 349.26 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,2,2-trifluoroethyl)-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpyrrolidin-2-one is sourced from PubChem (CID 95629981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).