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

C22H27F3N6O — CID 144712683

IUPACacetonitrile;N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC#N.N/C(=N\c1cccc([C@@H](N)C(F)(F)F)c1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C20H24F3N5O.C2H3N/c21-20(22,23)17(24)12-5-4-8-14(11-12)28-18(25)16-15(9-10-26-19(16)29)27-13-6-2-1-3-7-13;1-2-3/h4-5,8-11,13,17H,1-3,6-7,24H2,(H2,25,28)(H2,26,27,29);1H3/t17-;/m1./s1
InChIKeyMQWDEEZJQQYUCR-UNTBIKODSA-N
MW448.49 g/mol
LogP4.25
Rot. Bonds5

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

acetonitrile;N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 144712683) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is acetonitrile;N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Nameacetonitrile;N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID144712683
Molecular FormulaC22H27F3N6O
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC Nameacetonitrile;N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC#N.N/C(=N\c1cccc([C@@H](N)C(F)(F)F)c1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C20H24F3N5O.C2H3N/c21-20(22,23)17(24)12-5-4-8-14(11-12)28-18(25)16-15(9-10-26-19(16)29)27-13-6-2-1-3-7-13;1-2-3/h4-5,8-11,13,17H,1-3,6-7,24H2,(H2,25,28)(H2,26,27,29);1H3/t17-;/m1./s1
InChIKeyMQWDEEZJQQYUCR-UNTBIKODSA-N
XLogP4.25
TPSA133.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 acetonitrile;N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of acetonitrile;N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide (CID 144712683) is acetonitrile;N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for acetonitrile;N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for acetonitrile;N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide is CC#N.N/C(=N\c1cccc([C@@H](N)C(F)(F)F)c1)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of acetonitrile;N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is MQWDEEZJQQYUCR-UNTBIKODSA-N. The full InChI is InChI=1S/C20H24F3N5O.C2H3N/c21-20(22,23)17(24)12-5-4-8-14(11-12)28-18(25)16-15(9-10-26-19(16)29)27-13-6-2-1-3-7-13;1-2-3/h4-5,8-11,13,17H,1-3,6-7,24H2,(H2,25,28)(H2,26,27,29);1H3/t17-;/m1./s1.
What are the key properties of acetonitrile;N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
acetonitrile;N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 448.49 g/mol, XLogP of 4.25, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144712683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).