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

C22H28F3N5O — CID 137281984

IUPAC4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
SMILESC[C@@H](NCC(F)(F)F)c1ccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)cc1
InChIInChI=1S/C22H28F3N5O/c1-14(28-13-22(23,24)25)15-7-9-17(10-8-15)30-20(26)19-18(11-12-27-21(19)31)29-16-5-3-2-4-6-16/h7-12,14,16,28H,2-6,13H2,1H3,(H2,26,30)(H2,27,29,31)/t14-/m1/s1
InChIKeyCUETYAUVSFYLIW-CQSZACIVSA-N
MW435.49 g/mol
LogP4.37
Rot. Bonds7

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

4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 137281984) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
PubChem CID137281984
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC Name4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
SMILESC[C@@H](NCC(F)(F)F)c1ccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)cc1
InChIInChI=1S/C22H28F3N5O/c1-14(28-13-22(23,24)25)15-7-9-17(10-8-15)30-20(26)19-18(11-12-27-21(19)31)29-16-5-3-2-4-6-16/h7-12,14,16,28H,2-6,13H2,1H3,(H2,26,30)(H2,27,29,31)/t14-/m1/s1
InChIKeyCUETYAUVSFYLIW-CQSZACIVSA-N
XLogP4.37
TPSA95.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.37
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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Related Compounds

N-[(4-aminophenyl)-phenylmethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464438
8-methyl-4-oxo-N-(4-(trifluoromethyl)phenyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 4151353
9-Methyl-2-[[4-(trifluoromethyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 96451803
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]ethyl]propanediamide
CID 59506167
1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121373065
3-Amino-2-[(2-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123483264
1-[2-(Cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide
CID 123650103
3-Amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123655141
3-amino-2-[[2-(2H-azirin-3-yl)-4-(cyclopropylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123864846
(3E)-N-[(E)-4-[1-[4-(1,1-difluoroethyl)anilino]ethylideneamino]-3-methylbut-3-en-2-yl]-2-ethenylimino-4-methyl-5-methylidenehepta-3,6-dienamide
CID 129091324
4-amino-2-oxo-N'-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 136421547
N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 136950928

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide (CID 137281984) is 4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide is C[C@@H](NCC(F)(F)F)c1ccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)cc1.
What is the InChIKey of 4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is CUETYAUVSFYLIW-CQSZACIVSA-N. The full InChI is InChI=1S/C22H28F3N5O/c1-14(28-13-22(23,24)25)15-7-9-17(10-8-15)30-20(26)19-18(11-12-27-21(19)31)29-16-5-3-2-4-6-16/h7-12,14,16,28H,2-6,13H2,1H3,(H2,26,30)(H2,27,29,31)/t14-/m1/s1.
What are the key properties of 4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 435.49 g/mol, XLogP of 4.37, 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'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137281984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).