(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

C17H22F3N3O3 — CID 46843279

IUPAC(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)[C@@H]1C[C@@H](O)CN1CC1CCOCC1
InChIInChI=1S/C17H22F3N3O3/c18-17(19,20)12-1-2-15(21-8-12)22-16(25)14-7-13(24)10-23(14)9-11-3-5-26-6-4-11/h1-2,8,11,13-14,24H,3-7,9-10H2,(H,21,22,25)/t13-,14+/m1/s1
InChIKeyIYLWTGWUHHDIIH-KGLIPLIRSA-N
MW373.38 g/mol
LogP1.90
Rot. Bonds4

About (2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 46843279) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID46843279
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Name(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)[C@@H]1C[C@@H](O)CN1CC1CCOCC1
InChIInChI=1S/C17H22F3N3O3/c18-17(19,20)12-1-2-15(21-8-12)22-16(25)14-7-13(24)10-23(14)9-11-3-5-26-6-4-11/h1-2,8,11,13-14,24H,3-7,9-10H2,(H,21,22,25)/t13-,14+/m1/s1
InChIKeyIYLWTGWUHHDIIH-KGLIPLIRSA-N
XLogP1.90
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 46843279) is (2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)cn1)[C@@H]1C[C@@H](O)CN1CC1CCOCC1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is IYLWTGWUHHDIIH-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H22F3N3O3/c18-17(19,20)12-1-2-15(21-8-12)22-16(25)14-7-13(24)10-23(14)9-11-3-5-26-6-4-11/h1-2,8,11,13-14,24H,3-7,9-10H2,(H,21,22,25)/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 373.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-(oxan-4-ylmethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46843279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).