2-[3-[(3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carbonitrile

C19H16F3N3O3 — CID 134343300

IUPAC2-[3-[(3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carbonitrile
SMILESC[C@@H]1CN(C(=O)c2cccc(Oc3cc(C#N)cc(C(F)(F)F)n3)c2)C[C@H]1O
InChIInChI=1S/C19H16F3N3O3/c1-11-9-25(10-15(11)26)18(27)13-3-2-4-14(7-13)28-17-6-12(8-23)5-16(24-17)19(20,21)22/h2-7,11,15,26H,9-10H2,1H3/t11-,15-/m1/s1
InChIKeyVETRKWRPNYKXOC-IAQYHMDHSA-N
MW391.35 g/mol
LogP3.22
Rot. Bonds3

About 2-[3-[(3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carbonitrile

2-[3-[(3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carbonitrile (PubChem CID 134343300) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is 2-[3-[(3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-[(3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carbonitrile
PubChem CID134343300
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name2-[3-[(3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carbonitrile
SMILESC[C@@H]1CN(C(=O)c2cccc(Oc3cc(C#N)cc(C(F)(F)F)n3)c2)C[C@H]1O
InChIInChI=1S/C19H16F3N3O3/c1-11-9-25(10-15(11)26)18(27)13-3-2-4-14(7-13)28-17-6-12(8-23)5-16(24-17)19(20,21)22/h2-7,11,15,26H,9-10H2,1H3/t11-,15-/m1/s1
InChIKeyVETRKWRPNYKXOC-IAQYHMDHSA-N
XLogP3.22
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carbonitrile?
The IUPAC name of 2-[3-[(3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carbonitrile (CID 134343300) is 2-[3-[(3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carbonitrile.
What is the SMILES notation for 2-[3-[(3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carbonitrile?
The canonical SMILES for 2-[3-[(3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carbonitrile is C[C@@H]1CN(C(=O)c2cccc(Oc3cc(C#N)cc(C(F)(F)F)n3)c2)C[C@H]1O.
What is the InChIKey of 2-[3-[(3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carbonitrile?
The InChIKey is VETRKWRPNYKXOC-IAQYHMDHSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-11-9-25(10-15(11)26)18(27)13-3-2-4-14(7-13)28-17-6-12(8-23)5-16(24-17)19(20,21)22/h2-7,11,15,26H,9-10H2,1H3/t11-,15-/m1/s1.
What are the key properties of 2-[3-[(3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carbonitrile?
2-[3-[(3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carbonitrile has a molecular weight of 391.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenoxy]-6-(trifluoromethyl)pyridine-4-carbonitrile is sourced from PubChem (CID 134343300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).