3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]benzamide

C24H21F2N3O4 — CID 71693463

IUPAC3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]benzamide
SMILESO=C(Nc1ccc([C@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2CO)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C24H21F2N3O4/c25-18-9-17(10-19(26)11-18)24(32)28-20-3-1-16(2-4-20)23-21(13-30)29(22(31)14-33-23)12-15-5-7-27-8-6-15/h1-11,21,23,30H,12-14H2,(H,28,32)/t21-,23-/m1/s1
InChIKeyXZEXMKZWFMVPJB-FYYLOGMGSA-N
MW453.45 g/mol
LogP3.07
Rot. Bonds6

About 3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]benzamide

3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]benzamide (PubChem CID 71693463) has the molecular formula C24H21F2N3O4 and a molecular weight of 453.45 g/mol. Its IUPAC name is 3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]benzamide
PubChem CID71693463
Molecular FormulaC24H21F2N3O4
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Name3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]benzamide
SMILESO=C(Nc1ccc([C@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2CO)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C24H21F2N3O4/c25-18-9-17(10-19(26)11-18)24(32)28-20-3-1-16(2-4-20)23-21(13-30)29(22(31)14-33-23)12-15-5-7-27-8-6-15/h1-11,21,23,30H,12-14H2,(H,28,32)/t21-,23-/m1/s1
InChIKeyXZEXMKZWFMVPJB-FYYLOGMGSA-N
XLogP3.07
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]benzamide?
The IUPAC name of 3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]benzamide (CID 71693463) is 3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]benzamide.
What is the SMILES notation for 3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]benzamide?
The canonical SMILES for 3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]benzamide is O=C(Nc1ccc([C@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2CO)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of 3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]benzamide?
The InChIKey is XZEXMKZWFMVPJB-FYYLOGMGSA-N. The full InChI is InChI=1S/C24H21F2N3O4/c25-18-9-17(10-19(26)11-18)24(32)28-20-3-1-16(2-4-20)23-21(13-30)29(22(31)14-33-23)12-15-5-7-27-8-6-15/h1-11,21,23,30H,12-14H2,(H,28,32)/t21-,23-/m1/s1.
What are the key properties of 3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]benzamide?
3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]benzamide has a molecular weight of 453.45 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[4-[(2R,3R)-3-(hydroxymethyl)-5-oxo-4-(pyridin-4-ylmethyl)morpholin-2-yl]phenyl]benzamide is sourced from PubChem (CID 71693463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).