(3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

C17H17F4N3O — CID 135111453

IUPAC(3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(F)c(C(F)(F)F)c2)C[C@H]1Cc1cnccn1
InChIInChI=1S/C17H17F4N3O/c18-15-2-1-11(5-14(15)17(19,20)21)8-24-9-12(16(25)10-24)6-13-7-22-3-4-23-13/h1-5,7,12,16,25H,6,8-10H2/t12-,16-/m1/s1
InChIKeyKPBKJKOFFQMDAK-MLGOLLRUSA-N
MW355.34 g/mol
LogP2.67
Rot. Bonds4

About (3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 135111453) has the molecular formula C17H17F4N3O and a molecular weight of 355.34 g/mol. Its IUPAC name is (3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID135111453
Molecular FormulaC17H17F4N3O
Molecular Weight355.34 g/mol
Exact Mass355.13
IUPAC Name(3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(F)c(C(F)(F)F)c2)C[C@H]1Cc1cnccn1
InChIInChI=1S/C17H17F4N3O/c18-15-2-1-11(5-14(15)17(19,20)21)8-24-9-12(16(25)10-24)6-13-7-22-3-4-23-13/h1-5,7,12,16,25H,6,8-10H2/t12-,16-/m1/s1
InChIKeyKPBKJKOFFQMDAK-MLGOLLRUSA-N
XLogP2.67
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (CID 135111453) is (3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is O[C@@H]1CN(Cc2ccc(F)c(C(F)(F)F)c2)C[C@H]1Cc1cnccn1.
What is the InChIKey of (3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is KPBKJKOFFQMDAK-MLGOLLRUSA-N. The full InChI is InChI=1S/C17H17F4N3O/c18-15-2-1-11(5-14(15)17(19,20)21)8-24-9-12(16(25)10-24)6-13-7-22-3-4-23-13/h1-5,7,12,16,25H,6,8-10H2/t12-,16-/m1/s1.
What are the key properties of (3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 355.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 135111453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).