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

C18H19F4N3O3 — CID 154918593

IUPAC(3S,4R)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol;formic acid
SMILESO=CO.O[C@@H]1CN(Cc2cc(F)cc(C(F)(F)F)c2)C[C@H]1Cc1cnccn1
InChIInChI=1S/C17H17F4N3O.CH2O2/c18-14-4-11(3-13(6-14)17(19,20)21)8-24-9-12(16(25)10-24)5-15-7-22-1-2-23-15;2-1-3/h1-4,6-7,12,16,25H,5,8-10H2;1H,(H,2,3)/t12-,16-;/m1./s1
InChIKeyLCFJFDMXXKBGPJ-VQZRABBESA-N
MW401.36 g/mol
LogP2.37
Rot. Bonds4

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

(3S,4R)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol;formic acid (PubChem CID 154918593) has the molecular formula C18H19F4N3O3 and a molecular weight of 401.36 g/mol. Its IUPAC name is (3S,4R)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol;formic acid.

Molecular Properties

Compound Name(3S,4R)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol;formic acid
PubChem CID154918593
Molecular FormulaC18H19F4N3O3
Molecular Weight401.36 g/mol
Exact Mass401.14
IUPAC Name(3S,4R)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol;formic acid
SMILESO=CO.O[C@@H]1CN(Cc2cc(F)cc(C(F)(F)F)c2)C[C@H]1Cc1cnccn1
InChIInChI=1S/C17H17F4N3O.CH2O2/c18-14-4-11(3-13(6-14)17(19,20)21)8-24-9-12(16(25)10-24)5-15-7-22-1-2-23-15;2-1-3/h1-4,6-7,12,16,25H,5,8-10H2;1H,(H,2,3)/t12-,16-;/m1./s1
InChIKeyLCFJFDMXXKBGPJ-VQZRABBESA-N
XLogP2.37
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol;formic acid?
The IUPAC name of (3S,4R)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol;formic acid (CID 154918593) is (3S,4R)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol;formic acid.
What is the SMILES notation for (3S,4R)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol;formic acid?
The canonical SMILES for (3S,4R)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol;formic acid is O=CO.O[C@@H]1CN(Cc2cc(F)cc(C(F)(F)F)c2)C[C@H]1Cc1cnccn1.
What is the InChIKey of (3S,4R)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol;formic acid?
The InChIKey is LCFJFDMXXKBGPJ-VQZRABBESA-N. The full InChI is InChI=1S/C17H17F4N3O.CH2O2/c18-14-4-11(3-13(6-14)17(19,20)21)8-24-9-12(16(25)10-24)5-15-7-22-1-2-23-15;2-1-3/h1-4,6-7,12,16,25H,5,8-10H2;1H,(H,2,3)/t12-,16-;/m1./s1.
What are the key properties of (3S,4R)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol;formic acid?
(3S,4R)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol;formic acid has a molecular weight of 401.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol;formic acid is sourced from PubChem (CID 154918593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).