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

C17H16ClF6N5O — CID 135293356

IUPACN,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propyl]methanimidamide
SMILESN/N=C\N(N)CC(c1ccc(Cl)cc1F)C(F)(F)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C17H16ClF6N5O/c18-10-1-3-12(14(19)5-10)13(7-29(26)9-28-25)17(23,24)15-4-2-11(6-27-15)30-8-16(20,21)22/h1-6,9,13H,7-8,25-26H2/b28-9-
InChIKeyQXEQPNCLDNUAEA-BMWVXGTQSA-N
MW455.79 g/mol
LogP3.77
Rot. Bonds8

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

N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propyl]methanimidamide (PubChem CID 135293356) has the molecular formula C17H16ClF6N5O and a molecular weight of 455.79 g/mol. Its IUPAC name is N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propyl]methanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propyl]methanimidamide
PubChem CID135293356
Molecular FormulaC17H16ClF6N5O
Molecular Weight455.79 g/mol
Exact Mass455.09
IUPAC NameN,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propyl]methanimidamide
SMILESN/N=C\N(N)CC(c1ccc(Cl)cc1F)C(F)(F)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C17H16ClF6N5O/c18-10-1-3-12(14(19)5-10)13(7-29(26)9-28-25)17(23,24)15-4-2-11(6-27-15)30-8-16(20,21)22/h1-6,9,13H,7-8,25-26H2/b28-9-
InChIKeyQXEQPNCLDNUAEA-BMWVXGTQSA-N
XLogP3.77
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.79
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propyl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propyl]methanimidamide (CID 135293356) is N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propyl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propyl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propyl]methanimidamide is N/N=C\N(N)CC(c1ccc(Cl)cc1F)C(F)(F)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propyl]methanimidamide?
The InChIKey is QXEQPNCLDNUAEA-BMWVXGTQSA-N. The full InChI is InChI=1S/C17H16ClF6N5O/c18-10-1-3-12(14(19)5-10)13(7-29(26)9-28-25)17(23,24)15-4-2-11(6-27-15)30-8-16(20,21)22/h1-6,9,13H,7-8,25-26H2/b28-9-.
What are the key properties of N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propyl]methanimidamide?
N,N'-diamino-N-[2-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propyl]methanimidamide has a molecular weight of 455.79 g/mol, XLogP of 3.77, 8 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-(4-chloro-2-fluorophenyl)-3,3-difluoro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propyl]methanimidamide is sourced from PubChem (CID 135293356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).