4-[(4-hydroxycyclohexyl)amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide

C19H21F3N4O2 — CID 137282141

IUPAC4-[(4-hydroxycyclohexyl)amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc(C(F)(F)F)cc1)c1c(NC2CCC(O)CC2)cc[nH]c1=O
InChIInChI=1S/C19H21F3N4O2/c20-19(21,22)11-1-3-13(4-2-11)26-17(23)16-15(9-10-24-18(16)28)25-12-5-7-14(27)8-6-12/h1-4,9-10,12,14,27H,5-8H2,(H2,23,26)(H2,24,25,28)
InChIKeyVWJUGELPUFTESY-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.15
Rot. Bonds4

About 4-[(4-hydroxycyclohexyl)amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide

4-[(4-hydroxycyclohexyl)amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 137282141) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 4-[(4-hydroxycyclohexyl)amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[(4-hydroxycyclohexyl)amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
PubChem CID137282141
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name4-[(4-hydroxycyclohexyl)amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc(C(F)(F)F)cc1)c1c(NC2CCC(O)CC2)cc[nH]c1=O
InChIInChI=1S/C19H21F3N4O2/c20-19(21,22)11-1-3-13(4-2-11)26-17(23)16-15(9-10-24-18(16)28)25-12-5-7-14(27)8-6-12/h1-4,9-10,12,14,27H,5-8H2,(H2,23,26)(H2,24,25,28)
InChIKeyVWJUGELPUFTESY-UHFFFAOYSA-N
XLogP3.15
TPSA103.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.15
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

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
(E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176685
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176692
(E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176703
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176729
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176846
(E)-2-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide
CID 137176872
(E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176896
4-(cyclohexylamino)-N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137281911
4-(cyclohexylamino)-2-oxo-N'-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281975
4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281984

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide (CID 137282141) is 4-[(4-hydroxycyclohexyl)amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[(4-hydroxycyclohexyl)amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[(4-hydroxycyclohexyl)amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide is N/C(=N\c1ccc(C(F)(F)F)cc1)c1c(NC2CCC(O)CC2)cc[nH]c1=O.
What is the InChIKey of 4-[(4-hydroxycyclohexyl)amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is VWJUGELPUFTESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c20-19(21,22)11-1-3-13(4-2-11)26-17(23)16-15(9-10-24-18(16)28)25-12-5-7-14(27)8-6-12/h1-4,9-10,12,14,27H,5-8H2,(H2,23,26)(H2,24,25,28).
What are the key properties of 4-[(4-hydroxycyclohexyl)amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide?
4-[(4-hydroxycyclohexyl)amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 394.40 g/mol, XLogP of 3.15, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxycyclohexyl)amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).