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

C20H24F3N5O — CID 144712715

IUPACN'-[3-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1cccc(C(N)C(F)(F)F)c1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C20H24F3N5O/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/h4-5,8-11,13,17H,1-3,6-7,24H2,(H2,25,28)(H2,26,27,29)
InChIKeyOPMNXGZMCZBLNZ-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.72
Rot. Bonds5

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

N'-[3-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 144712715) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is N'-[3-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-[3-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID144712715
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC NameN'-[3-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1cccc(C(N)C(F)(F)F)c1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C20H24F3N5O/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/h4-5,8-11,13,17H,1-3,6-7,24H2,(H2,25,28)(H2,26,27,29)
InChIKeyOPMNXGZMCZBLNZ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N'-[3-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of N'-[3-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide (CID 144712715) is N'-[3-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N'-[3-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for N'-[3-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide is N/C(=N\c1cccc(C(N)C(F)(F)F)c1)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of N'-[3-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is OPMNXGZMCZBLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O/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/h4-5,8-11,13,17H,1-3,6-7,24H2,(H2,25,28)(H2,26,27,29).
What are the key properties of N'-[3-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide?
N'-[3-(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'-[3-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144712715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).