(3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

C18H20F3N3O — CID 135092164

IUPAC(3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCc1ccc(C(F)(F)F)cc1CN1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C18H20F3N3O/c1-12-2-3-15(18(19,20)21)6-13(12)9-24-10-14(17(25)11-24)7-16-8-22-4-5-23-16/h2-6,8,14,17,25H,7,9-11H2,1H3/t14-,17-/m1/s1
InChIKeyKGILFGJWSORFIS-RHSMWYFYSA-N
MW351.37 g/mol
LogP2.84
Rot. Bonds4

About (3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 135092164) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is (3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID135092164
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name(3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCc1ccc(C(F)(F)F)cc1CN1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C18H20F3N3O/c1-12-2-3-15(18(19,20)21)6-13(12)9-24-10-14(17(25)11-24)7-16-8-22-4-5-23-16/h2-6,8,14,17,25H,7,9-11H2,1H3/t14-,17-/m1/s1
InChIKeyKGILFGJWSORFIS-RHSMWYFYSA-N
XLogP2.84
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 134705357
(3S,4R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134712569
(3S,4R)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol;formic acid
CID 154918593
(3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134706673
(3S,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135111453
(3S,4R)-1-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134710680
(3S,4R)-4-(pyrazin-2-ylmethyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 155501090
(3S,4R)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135107162
(3S,4R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135091600
(3S,4R)-4-(pyrazin-2-ylmethyl)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidin-3-ol
CID 134710153
(3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134697893
(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134711123

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (CID 135092164) is (3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is Cc1ccc(C(F)(F)F)cc1CN1C[C@@H](Cc2cnccn2)[C@H](O)C1.
What is the InChIKey of (3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is KGILFGJWSORFIS-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H20F3N3O/c1-12-2-3-15(18(19,20)21)6-13(12)9-24-10-14(17(25)11-24)7-16-8-22-4-5-23-16/h2-6,8,14,17,25H,7,9-11H2,1H3/t14-,17-/m1/s1.
What are the key properties of (3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 351.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 135092164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).