N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[3-(2,2,2-trifluoroethoxy)propyl]-2-pyridinyl]propyl]methanimidamide

C20H22F7N5O — CID 137427015

IUPACN,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[3-(2,2,2-trifluoroethoxy)propyl]-2-pyridinyl]propyl]methanimidamide
SMILESN/N=C\N(N)CC(c1ccc(F)cc1F)C(F)(F)c1ccc(CCCOCC(F)(F)F)cn1
InChIInChI=1S/C20H22F7N5O/c21-14-4-5-15(17(22)8-14)16(10-32(29)12-31-28)20(26,27)18-6-3-13(9-30-18)2-1-7-33-11-19(23,24)25/h3-6,8-9,12,16H,1-2,7,10-11,28-29H2/b31-12-
InChIKeyULCFFHGENJSUSY-HCNMGLPWSA-N
MW481.42 g/mol
LogP3.82
Rot. Bonds11

About N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[3-(2,2,2-trifluoroethoxy)propyl]-2-pyridinyl]propyl]methanimidamide

N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[3-(2,2,2-trifluoroethoxy)propyl]-2-pyridinyl]propyl]methanimidamide (PubChem CID 137427015) has the molecular formula C20H22F7N5O and a molecular weight of 481.42 g/mol. Its IUPAC name is N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[3-(2,2,2-trifluoroethoxy)propyl]-2-pyridinyl]propyl]methanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[3-(2,2,2-trifluoroethoxy)propyl]-2-pyridinyl]propyl]methanimidamide
PubChem CID137427015
Molecular FormulaC20H22F7N5O
Molecular Weight481.42 g/mol
Exact Mass481.17
IUPAC NameN,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[3-(2,2,2-trifluoroethoxy)propyl]-2-pyridinyl]propyl]methanimidamide
SMILESN/N=C\N(N)CC(c1ccc(F)cc1F)C(F)(F)c1ccc(CCCOCC(F)(F)F)cn1
InChIInChI=1S/C20H22F7N5O/c21-14-4-5-15(17(22)8-14)16(10-32(29)12-31-28)20(26,27)18-6-3-13(9-30-18)2-1-7-33-11-19(23,24)25/h3-6,8-9,12,16H,1-2,7,10-11,28-29H2/b31-12-
InChIKeyULCFFHGENJSUSY-HCNMGLPWSA-N
XLogP3.82
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[3-(2,2,2-trifluoroethoxy)propyl]-2-pyridinyl]propyl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[3-(2,2,2-trifluoroethoxy)propyl]-2-pyridinyl]propyl]methanimidamide (CID 137427015) is N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[3-(2,2,2-trifluoroethoxy)propyl]-2-pyridinyl]propyl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[3-(2,2,2-trifluoroethoxy)propyl]-2-pyridinyl]propyl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[3-(2,2,2-trifluoroethoxy)propyl]-2-pyridinyl]propyl]methanimidamide is N/N=C\N(N)CC(c1ccc(F)cc1F)C(F)(F)c1ccc(CCCOCC(F)(F)F)cn1.
What is the InChIKey of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[3-(2,2,2-trifluoroethoxy)propyl]-2-pyridinyl]propyl]methanimidamide?
The InChIKey is ULCFFHGENJSUSY-HCNMGLPWSA-N. The full InChI is InChI=1S/C20H22F7N5O/c21-14-4-5-15(17(22)8-14)16(10-32(29)12-31-28)20(26,27)18-6-3-13(9-30-18)2-1-7-33-11-19(23,24)25/h3-6,8-9,12,16H,1-2,7,10-11,28-29H2/b31-12-.
What are the key properties of N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[3-(2,2,2-trifluoroethoxy)propyl]-2-pyridinyl]propyl]methanimidamide?
N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[3-(2,2,2-trifluoroethoxy)propyl]-2-pyridinyl]propyl]methanimidamide has a molecular weight of 481.42 g/mol, XLogP of 3.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[2-(2,4-difluorophenyl)-3,3-difluoro-3-[5-[3-(2,2,2-trifluoroethoxy)propyl]-2-pyridinyl]propyl]methanimidamide is sourced from PubChem (CID 137427015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).