N-[[2-(difluoromethoxy)-4-ethynylphenyl]methyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one

C21H32F2N4O4 — CID 170613704

IUPACN-[[2-(difluoromethoxy)-4-ethynylphenyl]methyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
SMILESC#Cc1ccc(CNC=O)c(OC(F)F)c1.CC(C)(C)CC(=O)N1CCC(O)C1.NN
InChIInChI=1S/C11H9F2NO2.C10H19NO2.H4N2/c1-2-8-3-4-9(6-14-7-15)10(5-8)16-11(12)13;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2/h1,3-5,7,11H,6H2,(H,14,15);8,12H,4-7H2,1-3H3;1-2H2
InChIKeyKBGJKRVOAWERHD-UHFFFAOYSA-N
MW442.51 g/mol
LogP1.35
Rot. Bonds6

About N-[[2-(difluoromethoxy)-4-ethynylphenyl]methyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one

N-[[2-(difluoromethoxy)-4-ethynylphenyl]methyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one (PubChem CID 170613704) has the molecular formula C21H32F2N4O4 and a molecular weight of 442.51 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)-4-ethynylphenyl]methyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)-4-ethynylphenyl]methyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
PubChem CID170613704
Molecular FormulaC21H32F2N4O4
Molecular Weight442.51 g/mol
Exact Mass442.24
IUPAC NameN-[[2-(difluoromethoxy)-4-ethynylphenyl]methyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
SMILESC#Cc1ccc(CNC=O)c(OC(F)F)c1.CC(C)(C)CC(=O)N1CCC(O)C1.NN
InChIInChI=1S/C11H9F2NO2.C10H19NO2.H4N2/c1-2-8-3-4-9(6-14-7-15)10(5-8)16-11(12)13;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2/h1,3-5,7,11H,6H2,(H,14,15);8,12H,4-7H2,1-3H3;1-2H2
InChIKeyKBGJKRVOAWERHD-UHFFFAOYSA-N
XLogP1.35
TPSA130.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)-4-ethynylphenyl]methyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of N-[[2-(difluoromethoxy)-4-ethynylphenyl]methyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one (CID 170613704) is N-[[2-(difluoromethoxy)-4-ethynylphenyl]methyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for N-[[2-(difluoromethoxy)-4-ethynylphenyl]methyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for N-[[2-(difluoromethoxy)-4-ethynylphenyl]methyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one is C#Cc1ccc(CNC=O)c(OC(F)F)c1.CC(C)(C)CC(=O)N1CCC(O)C1.NN.
What is the InChIKey of N-[[2-(difluoromethoxy)-4-ethynylphenyl]methyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
The InChIKey is KBGJKRVOAWERHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2.C10H19NO2.H4N2/c1-2-8-3-4-9(6-14-7-15)10(5-8)16-11(12)13;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2/h1,3-5,7,11H,6H2,(H,14,15);8,12H,4-7H2,1-3H3;1-2H2.
What are the key properties of N-[[2-(difluoromethoxy)-4-ethynylphenyl]methyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?
N-[[2-(difluoromethoxy)-4-ethynylphenyl]methyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one has a molecular weight of 442.51 g/mol, XLogP of 1.35, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)-4-ethynylphenyl]methyl]formamide;hydrazine;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 170613704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).