[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C18H23F3N2O3 — CID 70729877

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1
InChIInChI=1S/C18H23F3N2O3/c19-18(20,21)16-4-2-1-3-15(16)17(25)23-10-13(14(11-23)12-24)9-22-5-7-26-8-6-22/h1-4,13-14,24H,5-12H2/t13-,14-/m1/s1
InChIKeyVWPJQFDXZATHBR-ZIAGYGMSSA-N
MW372.39 g/mol
LogP1.72
Rot. Bonds4

About [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 70729877) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID70729877
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1
InChIInChI=1S/C18H23F3N2O3/c19-18(20,21)16-4-2-1-3-15(16)17(25)23-10-13(14(11-23)12-24)9-22-5-7-26-8-6-22/h1-4,13-14,24H,5-12H2/t13-,14-/m1/s1
InChIKeyVWPJQFDXZATHBR-ZIAGYGMSSA-N
XLogP1.72
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 70729877) is [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is VWPJQFDXZATHBR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c19-18(20,21)16-4-2-1-3-15(16)17(25)23-10-13(14(11-23)12-24)9-22-5-7-26-8-6-22/h1-4,13-14,24H,5-12H2/t13-,14-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 372.39 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 70729877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).