2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine

C20H32F3N5O3S — CID 89003783

IUPAC2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine
SMILESN/C(=N\CCCCCCN(OCC1CCCCC1)S(=O)(=O)C(F)(F)F)Nc1ccncc1
InChIInChI=1S/C20H32F3N5O3S/c21-20(22,23)32(29,30)28(31-16-17-8-4-3-5-9-17)15-7-2-1-6-12-26-19(24)27-18-10-13-25-14-11-18/h10-11,13-14,17H,1-9,12,15-16H2,(H3,24,25,26,27)
InChIKeyNPTHMNHJNFWUIM-UHFFFAOYSA-N
MW479.57 g/mol
LogP4.03
Rot. Bonds12

About 2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine

2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine (PubChem CID 89003783) has the molecular formula C20H32F3N5O3S and a molecular weight of 479.57 g/mol. Its IUPAC name is 2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine
PubChem CID89003783
Molecular FormulaC20H32F3N5O3S
Molecular Weight479.57 g/mol
Exact Mass479.22
IUPAC Name2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine
SMILESN/C(=N\CCCCCCN(OCC1CCCCC1)S(=O)(=O)C(F)(F)F)Nc1ccncc1
InChIInChI=1S/C20H32F3N5O3S/c21-20(22,23)32(29,30)28(31-16-17-8-4-3-5-9-17)15-7-2-1-6-12-26-19(24)27-18-10-13-25-14-11-18/h10-11,13-14,17H,1-9,12,15-16H2,(H3,24,25,26,27)
InChIKeyNPTHMNHJNFWUIM-UHFFFAOYSA-N
XLogP4.03
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine?
The IUPAC name of 2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine (CID 89003783) is 2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine.
What is the SMILES notation for 2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine?
The canonical SMILES for 2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine is N/C(=N\CCCCCCN(OCC1CCCCC1)S(=O)(=O)C(F)(F)F)Nc1ccncc1.
What is the InChIKey of 2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine?
The InChIKey is NPTHMNHJNFWUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F3N5O3S/c21-20(22,23)32(29,30)28(31-16-17-8-4-3-5-9-17)15-7-2-1-6-12-26-19(24)27-18-10-13-25-14-11-18/h10-11,13-14,17H,1-9,12,15-16H2,(H3,24,25,26,27).
What are the key properties of 2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine?
2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine has a molecular weight of 479.57 g/mol, XLogP of 4.03, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine is sourced from PubChem (CID 89003783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).