(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phosphanylpyrrolidine-2-carboxamide;(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide;methane;hydroiodide

C37H44F2IN4O4P — CID 158797664

IUPAC(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phosphanylpyrrolidine-2-carboxamide;(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide;methane;hydroiodide
SMILESC.I.NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1.NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1P
InChIInChI=1S/C18H20FN2O2P.C18H19FN2O2.CH4.HI/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(18(20)22)21(16)24;19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22;;/h1-8,16-17H,9-11,24H2,(H2,20,22);1-8,16-17,21H,9-11H2,(H2,20,22);1H4;1H/t2*16-,17+;;/m11../s1
InChIKeyNABXDGCBUHYFOZ-HEJZCDBLSA-N
MW804.66 g/mol
LogP7.12
Rot. Bonds10

About (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phosphanylpyrrolidine-2-carboxamide;(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide;methane;hydroiodide

(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phosphanylpyrrolidine-2-carboxamide;(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide;methane;hydroiodide (PubChem CID 158797664) has the molecular formula C37H44F2IN4O4P and a molecular weight of 804.66 g/mol. Its IUPAC name is (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phosphanylpyrrolidine-2-carboxamide;(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide;methane;hydroiodide.

Molecular Properties

Compound Name(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phosphanylpyrrolidine-2-carboxamide;(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide;methane;hydroiodide
PubChem CID158797664
Molecular FormulaC37H44F2IN4O4P
Molecular Weight804.66 g/mol
Exact Mass804.21
IUPAC Name(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phosphanylpyrrolidine-2-carboxamide;(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide;methane;hydroiodide
SMILESC.I.NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1.NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1P
InChIInChI=1S/C18H20FN2O2P.C18H19FN2O2.CH4.HI/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(18(20)22)21(16)24;19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22;;/h1-8,16-17H,9-11,24H2,(H2,20,22);1-8,16-17,21H,9-11H2,(H2,20,22);1H4;1H/t2*16-,17+;;/m11../s1
InChIKeyNABXDGCBUHYFOZ-HEJZCDBLSA-N
XLogP7.12
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.66
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phosphanylpyrrolidine-2-carboxamide;(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide;methane;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phosphanylpyrrolidine-2-carboxamide;(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide;methane;hydroiodide?
The IUPAC name of (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phosphanylpyrrolidine-2-carboxamide;(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide;methane;hydroiodide (CID 158797664) is (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phosphanylpyrrolidine-2-carboxamide;(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide;methane;hydroiodide.
What is the SMILES notation for (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phosphanylpyrrolidine-2-carboxamide;(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide;methane;hydroiodide?
The canonical SMILES for (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phosphanylpyrrolidine-2-carboxamide;(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide;methane;hydroiodide is C.I.NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1.NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1P.
What is the InChIKey of (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phosphanylpyrrolidine-2-carboxamide;(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide;methane;hydroiodide?
The InChIKey is NABXDGCBUHYFOZ-HEJZCDBLSA-N. The full InChI is InChI=1S/C18H20FN2O2P.C18H19FN2O2.CH4.HI/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(18(20)22)21(16)24;19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22;;/h1-8,16-17H,9-11,24H2,(H2,20,22);1-8,16-17,21H,9-11H2,(H2,20,22);1H4;1H/t2*16-,17+;;/m11../s1.
What are the key properties of (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phosphanylpyrrolidine-2-carboxamide;(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide;methane;hydroiodide?
(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phosphanylpyrrolidine-2-carboxamide;(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide;methane;hydroiodide has a molecular weight of 804.66 g/mol, XLogP of 7.12, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phosphanylpyrrolidine-2-carboxamide;(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide;methane;hydroiodide is sourced from PubChem (CID 158797664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).