N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide

C20H24F3N5O — CID 137282015

IUPACN'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc([C@H](N)C(F)(F)F)cc1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C20H24F3N5O/c21-20(22,23)17(24)12-6-8-14(9-7-12)28-18(25)16-15(10-11-26-19(16)29)27-13-4-2-1-3-5-13/h6-11,13,17H,1-5,24H2,(H2,25,28)(H2,26,27,29)/t17-/m0/s1
InChIKeyXVLRIURCWDPLMR-KRWDZBQOSA-N
MW407.44 g/mol
LogP3.72
Rot. Bonds5

About N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide

N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137282015) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137282015
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC NameN'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc([C@H](N)C(F)(F)F)cc1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C20H24F3N5O/c21-20(22,23)17(24)12-6-8-14(9-7-12)28-18(25)16-15(10-11-26-19(16)29)27-13-4-2-1-3-5-13/h6-11,13,17H,1-5,24H2,(H2,25,28)(H2,26,27,29)/t17-/m0/s1
InChIKeyXVLRIURCWDPLMR-KRWDZBQOSA-N
XLogP3.72
TPSA109.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.72
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
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
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
4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137028701
N,N'-dimethyl-2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]-1H-pyridine-3-carboximidamide
CID 137028873
1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137093160
4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide (CID 137282015) is N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide is N/C(=N\c1ccc([C@H](N)C(F)(F)F)cc1)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is XVLRIURCWDPLMR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24F3N5O/c21-20(22,23)17(24)12-6-8-14(9-7-12)28-18(25)16-15(10-11-26-19(16)29)27-13-4-2-1-3-5-13/h6-11,13,17H,1-5,24H2,(H2,25,28)(H2,26,27,29)/t17-/m0/s1.
What are the key properties of N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 407.44 g/mol, XLogP of 3.72, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).