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

C22H26F3N5O — CID 144712753

IUPACacetonitrile;4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
SMILESCC#N.N/C(=N\c1ccc(CC(F)(F)F)cc1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C20H23F3N4O.C2H3N/c21-20(22,23)12-13-6-8-15(9-7-13)27-18(24)17-16(10-11-25-19(17)28)26-14-4-2-1-3-5-14;1-2-3/h6-11,14H,1-5,12H2,(H2,24,27)(H2,25,26,28);1H3
InChIKeyDJHWJAJETAPLCW-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.79
Rot. Bonds5

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

acetonitrile;4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 144712753) has the molecular formula C22H26F3N5O and a molecular weight of 433.48 g/mol. Its IUPAC name is acetonitrile;4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Nameacetonitrile;4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
PubChem CID144712753
Molecular FormulaC22H26F3N5O
Molecular Weight433.48 g/mol
Exact Mass433.21
IUPAC Nameacetonitrile;4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
SMILESCC#N.N/C(=N\c1ccc(CC(F)(F)F)cc1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C20H23F3N4O.C2H3N/c21-20(22,23)12-13-6-8-15(9-7-13)27-18(24)17-16(10-11-25-19(17)28)26-14-4-2-1-3-5-14;1-2-3/h6-11,14H,1-5,12H2,(H2,24,27)(H2,25,26,28);1H3
InChIKeyDJHWJAJETAPLCW-UHFFFAOYSA-N
XLogP4.79
TPSA107.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.79
H-Bond Donors ≤ 53
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

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
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
5-(1-Cyclopropylethylamino)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile
CID 137137393
4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137156300
1-acetyl-N'-[4-(3,4-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161575
1-acetyl-N'-[4-(2,5-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161577

Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of acetonitrile;4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide (CID 144712753) is acetonitrile;4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for acetonitrile;4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for acetonitrile;4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide is CC#N.N/C(=N\c1ccc(CC(F)(F)F)cc1)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of acetonitrile;4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is DJHWJAJETAPLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O.C2H3N/c21-20(22,23)12-13-6-8-15(9-7-13)27-18(24)17-16(10-11-25-19(17)28)26-14-4-2-1-3-5-14;1-2-3/h6-11,14H,1-5,12H2,(H2,24,27)(H2,25,26,28);1H3.
What are the key properties of acetonitrile;4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide?
acetonitrile;4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 433.48 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144712753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).