(Z)-3-[formyl-[5-(hydroxymethyl)oxolan-2-yl]amino]-N-methylprop-2-enamide;(4S)-4-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaphosphinane

C20H26F3N2O6P — CID 143811294

IUPAC(Z)-3-[formyl-[5-(hydroxymethyl)oxolan-2-yl]amino]-N-methylprop-2-enamide;(4S)-4-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaphosphinane
SMILESCNC(=O)/C=C\N(C=O)C1CCC(CO)O1.FC(F)(F)c1ccc([C@@H]2CCOPO2)cc1
InChIInChI=1S/C10H10F3O2P.C10H16N2O4/c11-10(12,13)8-3-1-7(2-4-8)9-5-6-14-16-15-9;1-11-9(15)4-5-12(7-14)10-3-2-8(6-13)16-10/h1-4,9,16H,5-6H2;4-5,7-8,10,13H,2-3,6H2,1H3,(H,11,15)/b;5-4-/t9-;/m0./s1
InChIKeyCKYLWOUPUGJFNP-YTKDWHBISA-N
MW478.40 g/mol
LogP2.89
Rot. Bonds6

About (Z)-3-[formyl-[5-(hydroxymethyl)oxolan-2-yl]amino]-N-methylprop-2-enamide;(4S)-4-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaphosphinane

(Z)-3-[formyl-[5-(hydroxymethyl)oxolan-2-yl]amino]-N-methylprop-2-enamide;(4S)-4-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaphosphinane (PubChem CID 143811294) has the molecular formula C20H26F3N2O6P and a molecular weight of 478.40 g/mol. Its IUPAC name is (Z)-3-[formyl-[5-(hydroxymethyl)oxolan-2-yl]amino]-N-methylprop-2-enamide;(4S)-4-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaphosphinane.

Molecular Properties

Compound Name(Z)-3-[formyl-[5-(hydroxymethyl)oxolan-2-yl]amino]-N-methylprop-2-enamide;(4S)-4-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaphosphinane
PubChem CID143811294
Molecular FormulaC20H26F3N2O6P
Molecular Weight478.40 g/mol
Exact Mass478.15
IUPAC Name(Z)-3-[formyl-[5-(hydroxymethyl)oxolan-2-yl]amino]-N-methylprop-2-enamide;(4S)-4-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaphosphinane
SMILESCNC(=O)/C=C\N(C=O)C1CCC(CO)O1.FC(F)(F)c1ccc([C@@H]2CCOPO2)cc1
InChIInChI=1S/C10H10F3O2P.C10H16N2O4/c11-10(12,13)8-3-1-7(2-4-8)9-5-6-14-16-15-9;1-11-9(15)4-5-12(7-14)10-3-2-8(6-13)16-10/h1-4,9,16H,5-6H2;4-5,7-8,10,13H,2-3,6H2,1H3,(H,11,15)/b;5-4-/t9-;/m0./s1
InChIKeyCKYLWOUPUGJFNP-YTKDWHBISA-N
XLogP2.89
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[formyl-[5-(hydroxymethyl)oxolan-2-yl]amino]-N-methylprop-2-enamide;(4S)-4-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaphosphinane?
The IUPAC name of (Z)-3-[formyl-[5-(hydroxymethyl)oxolan-2-yl]amino]-N-methylprop-2-enamide;(4S)-4-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaphosphinane (CID 143811294) is (Z)-3-[formyl-[5-(hydroxymethyl)oxolan-2-yl]amino]-N-methylprop-2-enamide;(4S)-4-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaphosphinane.
What is the SMILES notation for (Z)-3-[formyl-[5-(hydroxymethyl)oxolan-2-yl]amino]-N-methylprop-2-enamide;(4S)-4-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaphosphinane?
The canonical SMILES for (Z)-3-[formyl-[5-(hydroxymethyl)oxolan-2-yl]amino]-N-methylprop-2-enamide;(4S)-4-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaphosphinane is CNC(=O)/C=C\N(C=O)C1CCC(CO)O1.FC(F)(F)c1ccc([C@@H]2CCOPO2)cc1.
What is the InChIKey of (Z)-3-[formyl-[5-(hydroxymethyl)oxolan-2-yl]amino]-N-methylprop-2-enamide;(4S)-4-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaphosphinane?
The InChIKey is CKYLWOUPUGJFNP-YTKDWHBISA-N. The full InChI is InChI=1S/C10H10F3O2P.C10H16N2O4/c11-10(12,13)8-3-1-7(2-4-8)9-5-6-14-16-15-9;1-11-9(15)4-5-12(7-14)10-3-2-8(6-13)16-10/h1-4,9,16H,5-6H2;4-5,7-8,10,13H,2-3,6H2,1H3,(H,11,15)/b;5-4-/t9-;/m0./s1.
What are the key properties of (Z)-3-[formyl-[5-(hydroxymethyl)oxolan-2-yl]amino]-N-methylprop-2-enamide;(4S)-4-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaphosphinane?
(Z)-3-[formyl-[5-(hydroxymethyl)oxolan-2-yl]amino]-N-methylprop-2-enamide;(4S)-4-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaphosphinane has a molecular weight of 478.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[formyl-[5-(hydroxymethyl)oxolan-2-yl]amino]-N-methylprop-2-enamide;(4S)-4-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaphosphinane is sourced from PubChem (CID 143811294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).