(5R)-5-iodo-5-[[[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one

C19H25F3IN2O2P — CID 89091102

IUPAC(5R)-5-iodo-5-[[[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one
SMILESC=C[C@](P)(CO[C@H](C)c1cc(C)cc(C(F)(F)F)c1)NC[C@]1(I)CCC(=O)N1
InChIInChI=1S/C19H25F3IN2O2P/c1-4-18(28,24-10-17(23)6-5-16(26)25-17)11-27-13(3)14-7-12(2)8-15(9-14)19(20,21)22/h4,7-9,13,24H,1,5-6,10-11,28H2,2-3H3,(H,25,26)/t13-,17+,18+/m1/s1
InChIKeyKWLFPDRTXHEBBX-BVGQSLNGSA-N
MW528.29 g/mol
LogP4.48
Rot. Bonds8

About (5R)-5-iodo-5-[[[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one

(5R)-5-iodo-5-[[[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one (PubChem CID 89091102) has the molecular formula C19H25F3IN2O2P and a molecular weight of 528.29 g/mol. Its IUPAC name is (5R)-5-iodo-5-[[[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-iodo-5-[[[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one
PubChem CID89091102
Molecular FormulaC19H25F3IN2O2P
Molecular Weight528.29 g/mol
Exact Mass528.07
IUPAC Name(5R)-5-iodo-5-[[[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one
SMILESC=C[C@](P)(CO[C@H](C)c1cc(C)cc(C(F)(F)F)c1)NC[C@]1(I)CCC(=O)N1
InChIInChI=1S/C19H25F3IN2O2P/c1-4-18(28,24-10-17(23)6-5-16(26)25-17)11-27-13(3)14-7-12(2)8-15(9-14)19(20,21)22/h4,7-9,13,24H,1,5-6,10-11,28H2,2-3H3,(H,25,26)/t13-,17+,18+/m1/s1
InChIKeyKWLFPDRTXHEBBX-BVGQSLNGSA-N
XLogP4.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.29
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (5R)-5-iodo-5-[[[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one 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 (5R)-5-iodo-5-[[[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-iodo-5-[[[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one (CID 89091102) is (5R)-5-iodo-5-[[[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-iodo-5-[[[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-iodo-5-[[[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one is C=C[C@](P)(CO[C@H](C)c1cc(C)cc(C(F)(F)F)c1)NC[C@]1(I)CCC(=O)N1.
What is the InChIKey of (5R)-5-iodo-5-[[[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one?
The InChIKey is KWLFPDRTXHEBBX-BVGQSLNGSA-N. The full InChI is InChI=1S/C19H25F3IN2O2P/c1-4-18(28,24-10-17(23)6-5-16(26)25-17)11-27-13(3)14-7-12(2)8-15(9-14)19(20,21)22/h4,7-9,13,24H,1,5-6,10-11,28H2,2-3H3,(H,25,26)/t13-,17+,18+/m1/s1.
What are the key properties of (5R)-5-iodo-5-[[[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one?
(5R)-5-iodo-5-[[[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one has a molecular weight of 528.29 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-iodo-5-[[[(2S)-1-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 89091102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).