4-(cyclohexylamino)-2-oxo-N'-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide

C21H26F3N5O — CID 137282049

IUPAC4-(cyclohexylamino)-2-oxo-N'-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1cccc(CNCC(F)(F)F)c1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C21H26F3N5O/c22-21(23,24)13-26-12-14-5-4-8-16(11-14)29-19(25)18-17(9-10-27-20(18)30)28-15-6-2-1-3-7-15/h4-5,8-11,15,26H,1-3,6-7,12-13H2,(H2,25,29)(H2,27,28,30)
InChIKeyUPAXJMMSJVUDCC-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.81
Rot. Bonds7

About 4-(cyclohexylamino)-2-oxo-N'-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide

4-(cyclohexylamino)-2-oxo-N'-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 137282049) has the molecular formula C21H26F3N5O and a molecular weight of 421.47 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-oxo-N'-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-oxo-N'-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide
PubChem CID137282049
Molecular FormulaC21H26F3N5O
Molecular Weight421.47 g/mol
Exact Mass421.21
IUPAC Name4-(cyclohexylamino)-2-oxo-N'-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1cccc(CNCC(F)(F)F)c1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C21H26F3N5O/c22-21(23,24)13-26-12-14-5-4-8-16(11-14)29-19(25)18-17(9-10-27-20(18)30)28-15-6-2-1-3-7-15/h4-5,8-11,15,26H,1-3,6-7,12-13H2,(H2,25,29)(H2,27,28,30)
InChIKeyUPAXJMMSJVUDCC-UHFFFAOYSA-N
XLogP3.81
TPSA95.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-2-oxo-N'-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-2-oxo-N'-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide (CID 137282049) is 4-(cyclohexylamino)-2-oxo-N'-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclohexylamino)-2-oxo-N'-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-2-oxo-N'-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide is N/C(=N\c1cccc(CNCC(F)(F)F)c1)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of 4-(cyclohexylamino)-2-oxo-N'-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is UPAXJMMSJVUDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O/c22-21(23,24)13-26-12-14-5-4-8-16(11-14)29-19(25)18-17(9-10-27-20(18)30)28-15-6-2-1-3-7-15/h4-5,8-11,15,26H,1-3,6-7,12-13H2,(H2,25,29)(H2,27,28,30).
What are the key properties of 4-(cyclohexylamino)-2-oxo-N'-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-2-oxo-N'-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 421.47 g/mol, XLogP of 3.81, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-oxo-N'-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).