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

C17H18F3N3O — CID 134705357

IUPAC(3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2ccccc2C(F)(F)F)C[C@H]1Cc1cnccn1
InChIInChI=1S/C17H18F3N3O/c18-17(19,20)15-4-2-1-3-12(15)9-23-10-13(16(24)11-23)7-14-8-21-5-6-22-14/h1-6,8,13,16,24H,7,9-11H2/t13-,16-/m1/s1
InChIKeyKIHVAURYEAZTFZ-CZUORRHYSA-N
MW337.35 g/mol
LogP2.53
Rot. Bonds4

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

(3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol (PubChem CID 134705357) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is (3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
PubChem CID134705357
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name(3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2ccccc2C(F)(F)F)C[C@H]1Cc1cnccn1
InChIInChI=1S/C17H18F3N3O/c18-17(19,20)15-4-2-1-3-12(15)9-23-10-13(16(24)11-23)7-14-8-21-5-6-22-14/h1-6,8,13,16,24H,7,9-11H2/t13-,16-/m1/s1
InChIKeyKIHVAURYEAZTFZ-CZUORRHYSA-N
XLogP2.53
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135111453
(3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135092164
(3S,4R)-4-(pyrazin-2-ylmethyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 155501090
(3S,4R)-4-(pyrazin-2-ylmethyl)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidin-3-ol
CID 134710153
(3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134706673
(3S,4R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134712569
1-[[2-(trifluoromethyl)phenyl]methyl]azetidin-3-ol
CID 63091103
(3S,4R)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol;formic acid
CID 154918593
(3S,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134713884
(3S,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134706124
(3S,4R)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135098037
(3S,4R)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135107162

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol (CID 134705357) is (3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol is O[C@@H]1CN(Cc2ccccc2C(F)(F)F)C[C@H]1Cc1cnccn1.
What is the InChIKey of (3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol?
The InChIKey is KIHVAURYEAZTFZ-CZUORRHYSA-N. The full InChI is InChI=1S/C17H18F3N3O/c18-17(19,20)15-4-2-1-3-12(15)9-23-10-13(16(24)11-23)7-14-8-21-5-6-22-14/h1-6,8,13,16,24H,7,9-11H2/t13-,16-/m1/s1.
What are the key properties of (3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol?
(3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 337.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134705357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).