(2S,3R)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,3-dimethylmorpholine-4-carboxamide

C17H23F2N3O2 — CID 97332424

IUPAC(2S,3R)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,3-dimethylmorpholine-4-carboxamide
SMILESC[C@@H]1OCCN(C(=O)Nc2cc(F)c(N3CCCC3)c(F)c2)[C@@H]1C
InChIInChI=1S/C17H23F2N3O2/c1-11-12(2)24-8-7-22(11)17(23)20-13-9-14(18)16(15(19)10-13)21-5-3-4-6-21/h9-12H,3-8H2,1-2H3,(H,20,23)/t11-,12+/m1/s1
InChIKeyJTBXVWOQDNJQHO-NEPJUHHUSA-N
MW339.39 g/mol
LogP3.21
Rot. Bonds2

About (2S,3R)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,3-dimethylmorpholine-4-carboxamide

(2S,3R)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,3-dimethylmorpholine-4-carboxamide (PubChem CID 97332424) has the molecular formula C17H23F2N3O2 and a molecular weight of 339.39 g/mol. Its IUPAC name is (2S,3R)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,3-dimethylmorpholine-4-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,3-dimethylmorpholine-4-carboxamide
PubChem CID97332424
Molecular FormulaC17H23F2N3O2
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name(2S,3R)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,3-dimethylmorpholine-4-carboxamide
SMILESC[C@@H]1OCCN(C(=O)Nc2cc(F)c(N3CCCC3)c(F)c2)[C@@H]1C
InChIInChI=1S/C17H23F2N3O2/c1-11-12(2)24-8-7-22(11)17(23)20-13-9-14(18)16(15(19)10-13)21-5-3-4-6-21/h9-12H,3-8H2,1-2H3,(H,20,23)/t11-,12+/m1/s1
InChIKeyJTBXVWOQDNJQHO-NEPJUHHUSA-N
XLogP3.21
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,3-dimethylmorpholine-4-carboxamide?
The IUPAC name of (2S,3R)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,3-dimethylmorpholine-4-carboxamide (CID 97332424) is (2S,3R)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,3-dimethylmorpholine-4-carboxamide.
What is the SMILES notation for (2S,3R)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,3-dimethylmorpholine-4-carboxamide?
The canonical SMILES for (2S,3R)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,3-dimethylmorpholine-4-carboxamide is C[C@@H]1OCCN(C(=O)Nc2cc(F)c(N3CCCC3)c(F)c2)[C@@H]1C.
What is the InChIKey of (2S,3R)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,3-dimethylmorpholine-4-carboxamide?
The InChIKey is JTBXVWOQDNJQHO-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H23F2N3O2/c1-11-12(2)24-8-7-22(11)17(23)20-13-9-14(18)16(15(19)10-13)21-5-3-4-6-21/h9-12H,3-8H2,1-2H3,(H,20,23)/t11-,12+/m1/s1.
What are the key properties of (2S,3R)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,3-dimethylmorpholine-4-carboxamide?
(2S,3R)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,3-dimethylmorpholine-4-carboxamide has a molecular weight of 339.39 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2,3-dimethylmorpholine-4-carboxamide is sourced from PubChem (CID 97332424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).