[(2R,4S)-1-pyrimidin-4-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol

C16H16F3N3O3S — CID 141328639

IUPAC[(2R,4S)-1-pyrimidin-4-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol
SMILESO=S(=O)(c1ccccc1C(F)(F)F)[C@H]1C[C@H](CO)N(c2ccncn2)C1
InChIInChI=1S/C16H16F3N3O3S/c17-16(18,19)13-3-1-2-4-14(13)26(24,25)12-7-11(9-23)22(8-12)15-5-6-20-10-21-15/h1-6,10-12,23H,7-9H2/t11-,12+/m1/s1
InChIKeyPOQSSSFUSTVETB-NEPJUHHUSA-N
MW387.38 g/mol
LogP1.91
Rot. Bonds4

About [(2R,4S)-1-pyrimidin-4-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol

[(2R,4S)-1-pyrimidin-4-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol (PubChem CID 141328639) has the molecular formula C16H16F3N3O3S and a molecular weight of 387.38 g/mol. Its IUPAC name is [(2R,4S)-1-pyrimidin-4-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4S)-1-pyrimidin-4-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol
PubChem CID141328639
Molecular FormulaC16H16F3N3O3S
Molecular Weight387.38 g/mol
Exact Mass387.09
IUPAC Name[(2R,4S)-1-pyrimidin-4-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol
SMILESO=S(=O)(c1ccccc1C(F)(F)F)[C@H]1C[C@H](CO)N(c2ccncn2)C1
InChIInChI=1S/C16H16F3N3O3S/c17-16(18,19)13-3-1-2-4-14(13)26(24,25)12-7-11(9-23)22(8-12)15-5-6-20-10-21-15/h1-6,10-12,23H,7-9H2/t11-,12+/m1/s1
InChIKeyPOQSSSFUSTVETB-NEPJUHHUSA-N
XLogP1.91
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 87473016
1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 67510627
(2S,4S)-N-(cyanomethyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335772
4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335638
1-(3-chloro-4-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 66770864
4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335345
1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 66770611
(2R,4R)-1-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 66771378
methyl (4R)-1-(5-methyl-1H-pyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 91369060
ethyl (2S,4R)-1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66771010
(2S,4R)-1-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 68500154
methyl (4R)-1-(3-oxobutanoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 87142987

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-1-pyrimidin-4-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2R,4S)-1-pyrimidin-4-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol (CID 141328639) is [(2R,4S)-1-pyrimidin-4-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R,4S)-1-pyrimidin-4-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R,4S)-1-pyrimidin-4-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol is O=S(=O)(c1ccccc1C(F)(F)F)[C@H]1C[C@H](CO)N(c2ccncn2)C1.
What is the InChIKey of [(2R,4S)-1-pyrimidin-4-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is POQSSSFUSTVETB-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H16F3N3O3S/c17-16(18,19)13-3-1-2-4-14(13)26(24,25)12-7-11(9-23)22(8-12)15-5-6-20-10-21-15/h1-6,10-12,23H,7-9H2/t11-,12+/m1/s1.
What are the key properties of [(2R,4S)-1-pyrimidin-4-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol?
[(2R,4S)-1-pyrimidin-4-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol has a molecular weight of 387.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-1-pyrimidin-4-yl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 141328639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).