N-[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-2,2,3,4,5-pentamethyloxolan-3-yl]-2,2,2-trifluoroacetamide

C22H39F3N3O4P — CID 59939840

IUPACN-[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-2,2,3,4,5-pentamethyloxolan-3-yl]-2,2,2-trifluoroacetamide
SMILESCC[C@@]1(C)OC(C)(C)C(C)(NC(=O)C(F)(F)F)C1(C)OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C22H39F3N3O4P/c1-11-19(8)21(10,20(9,18(6,7)31-19)27-17(29)22(23,24)25)32-33(30-14-12-13-26)28(15(2)3)16(4)5/h15-16H,11-12,14H2,1-10H3,(H,27,29)/t19-,20?,21?,33?/m1/s1
InChIKeyDXOHTHCFOIEMOC-FHOLLGFFSA-N
MW497.54 g/mol
LogP5.45
Rot. Bonds10

About N-[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-2,2,3,4,5-pentamethyloxolan-3-yl]-2,2,2-trifluoroacetamide

N-[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-2,2,3,4,5-pentamethyloxolan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 59939840) has the molecular formula C22H39F3N3O4P and a molecular weight of 497.54 g/mol. Its IUPAC name is N-[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-2,2,3,4,5-pentamethyloxolan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-2,2,3,4,5-pentamethyloxolan-3-yl]-2,2,2-trifluoroacetamide
PubChem CID59939840
Molecular FormulaC22H39F3N3O4P
Molecular Weight497.54 g/mol
Exact Mass497.26
IUPAC NameN-[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-2,2,3,4,5-pentamethyloxolan-3-yl]-2,2,2-trifluoroacetamide
SMILESCC[C@@]1(C)OC(C)(C)C(C)(NC(=O)C(F)(F)F)C1(C)OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C22H39F3N3O4P/c1-11-19(8)21(10,20(9,18(6,7)31-19)27-17(29)22(23,24)25)32-33(30-14-12-13-26)28(15(2)3)16(4)5/h15-16H,11-12,14H2,1-10H3,(H,27,29)/t19-,20?,21?,33?/m1/s1
InChIKeyDXOHTHCFOIEMOC-FHOLLGFFSA-N
XLogP5.45
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-2,2,3,4,5-pentamethyloxolan-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-2,2,3,4,5-pentamethyloxolan-3-yl]-2,2,2-trifluoroacetamide (CID 59939840) is N-[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-2,2,3,4,5-pentamethyloxolan-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-2,2,3,4,5-pentamethyloxolan-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-2,2,3,4,5-pentamethyloxolan-3-yl]-2,2,2-trifluoroacetamide is CC[C@@]1(C)OC(C)(C)C(C)(NC(=O)C(F)(F)F)C1(C)OP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of N-[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-2,2,3,4,5-pentamethyloxolan-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is DXOHTHCFOIEMOC-FHOLLGFFSA-N. The full InChI is InChI=1S/C22H39F3N3O4P/c1-11-19(8)21(10,20(9,18(6,7)31-19)27-17(29)22(23,24)25)32-33(30-14-12-13-26)28(15(2)3)16(4)5/h15-16H,11-12,14H2,1-10H3,(H,27,29)/t19-,20?,21?,33?/m1/s1.
What are the key properties of N-[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-2,2,3,4,5-pentamethyloxolan-3-yl]-2,2,2-trifluoroacetamide?
N-[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-2,2,3,4,5-pentamethyloxolan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 497.54 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-2,2,3,4,5-pentamethyloxolan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59939840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).