N-[(2S)-1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriopropan-2-yl]-2,2,2-trifluoroacetamide

C14H25F3N3O3P — CID 156683113

IUPACN-[(2S)-1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriopropan-2-yl]-2,2,2-trifluoroacetamide
SMILES[2H]C[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C14H25F3N3O3P/c1-10(2)20(11(3)4)24(22-8-6-7-18)23-9-12(5)19-13(21)14(15,16)17/h10-12H,6,8-9H2,1-5H3,(H,19,21)/t12-,24?/m0/s1/i5D
InChIKeyYKSHEIQUTSBRET-BQYQFKBCSA-N
MW372.35 g/mol
LogP3.35
Rot. Bonds11

About N-[(2S)-1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriopropan-2-yl]-2,2,2-trifluoroacetamide

N-[(2S)-1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriopropan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 156683113) has the molecular formula C14H25F3N3O3P and a molecular weight of 372.35 g/mol. Its IUPAC name is N-[(2S)-1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriopropan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriopropan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID156683113
Molecular FormulaC14H25F3N3O3P
Molecular Weight372.35 g/mol
Exact Mass372.16
IUPAC NameN-[(2S)-1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriopropan-2-yl]-2,2,2-trifluoroacetamide
SMILES[2H]C[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C14H25F3N3O3P/c1-10(2)20(11(3)4)24(22-8-6-7-18)23-9-12(5)19-13(21)14(15,16)17/h10-12H,6,8-9H2,1-5H3,(H,19,21)/t12-,24?/m0/s1/i5D
InChIKeyYKSHEIQUTSBRET-BQYQFKBCSA-N
XLogP3.35
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2S)-1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriopropan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S)-1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriopropan-2-yl]-2,2,2-trifluoroacetamide (CID 156683113) is N-[(2S)-1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriopropan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S)-1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriopropan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S)-1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriopropan-2-yl]-2,2,2-trifluoroacetamide is [2H]C[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)NC(=O)C(F)(F)F.
What is the InChIKey of N-[(2S)-1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriopropan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is YKSHEIQUTSBRET-BQYQFKBCSA-N. The full InChI is InChI=1S/C14H25F3N3O3P/c1-10(2)20(11(3)4)24(22-8-6-7-18)23-9-12(5)19-13(21)14(15,16)17/h10-12H,6,8-9H2,1-5H3,(H,19,21)/t12-,24?/m0/s1/i5D.
What are the key properties of N-[(2S)-1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriopropan-2-yl]-2,2,2-trifluoroacetamide?
N-[(2S)-1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriopropan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 372.35 g/mol, XLogP of 3.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriopropan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 156683113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).