(2R)-N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-(hydroxymethyl)-N-methylpyrrolidine-1-carboxamide

C26H33FN2O5 — CID 10116238

IUPAC(2R)-N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-(hydroxymethyl)-N-methylpyrrolidine-1-carboxamide
SMILESCOC1(c2cc(F)cc(OCc3ccc(N(C)C(=O)N4CCC[C@@H]4CO)cc3)c2)CCOCC1
InChIInChI=1S/C26H33FN2O5/c1-28(25(31)29-11-3-4-23(29)17-30)22-7-5-19(6-8-22)18-34-24-15-20(14-21(27)16-24)26(32-2)9-12-33-13-10-26/h5-8,14-16,23,30H,3-4,9-13,17-18H2,1-2H3/t23-/m1/s1
InChIKeyYQNUSOJKYANHDX-HSZRJFAPSA-N
MW472.56 g/mol
LogP4.07
Rot. Bonds7

About (2R)-N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-(hydroxymethyl)-N-methylpyrrolidine-1-carboxamide

(2R)-N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-(hydroxymethyl)-N-methylpyrrolidine-1-carboxamide (PubChem CID 10116238) has the molecular formula C26H33FN2O5 and a molecular weight of 472.56 g/mol. Its IUPAC name is (2R)-N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-(hydroxymethyl)-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-(hydroxymethyl)-N-methylpyrrolidine-1-carboxamide
PubChem CID10116238
Molecular FormulaC26H33FN2O5
Molecular Weight472.56 g/mol
Exact Mass472.24
IUPAC Name(2R)-N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-(hydroxymethyl)-N-methylpyrrolidine-1-carboxamide
SMILESCOC1(c2cc(F)cc(OCc3ccc(N(C)C(=O)N4CCC[C@@H]4CO)cc3)c2)CCOCC1
InChIInChI=1S/C26H33FN2O5/c1-28(25(31)29-11-3-4-23(29)17-30)22-7-5-19(6-8-22)18-34-24-15-20(14-21(27)16-24)26(32-2)9-12-33-13-10-26/h5-8,14-16,23,30H,3-4,9-13,17-18H2,1-2H3/t23-/m1/s1
InChIKeyYQNUSOJKYANHDX-HSZRJFAPSA-N
XLogP4.07
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-(hydroxymethyl)-N-methylpyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-(hydroxymethyl)-N-methylpyrrolidine-1-carboxamide (CID 10116238) is (2R)-N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-(hydroxymethyl)-N-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-(hydroxymethyl)-N-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-(hydroxymethyl)-N-methylpyrrolidine-1-carboxamide is COC1(c2cc(F)cc(OCc3ccc(N(C)C(=O)N4CCC[C@@H]4CO)cc3)c2)CCOCC1.
What is the InChIKey of (2R)-N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-(hydroxymethyl)-N-methylpyrrolidine-1-carboxamide?
The InChIKey is YQNUSOJKYANHDX-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H33FN2O5/c1-28(25(31)29-11-3-4-23(29)17-30)22-7-5-19(6-8-22)18-34-24-15-20(14-21(27)16-24)26(32-2)9-12-33-13-10-26/h5-8,14-16,23,30H,3-4,9-13,17-18H2,1-2H3/t23-/m1/s1.
What are the key properties of (2R)-N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-(hydroxymethyl)-N-methylpyrrolidine-1-carboxamide?
(2R)-N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-(hydroxymethyl)-N-methylpyrrolidine-1-carboxamide has a molecular weight of 472.56 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-(hydroxymethyl)-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 10116238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).