N,N'-diamino-5-chloro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide

C23H23ClF3N5O2 — CID 137279854

IUPACN,N'-diamino-5-chloro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
SMILESCc1ccc(-c2c(Cl)c(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2/C(=N/N)NN)cc1
InChIInChI=1S/C23H23ClF3N5O2/c1-13-3-5-14(6-4-13)17-18(21(31-28)32-29)22(33)30-20(19(17)24)15-7-9-16(10-8-15)34-12-2-11-23(25,26)27/h3-10H,2,11-12,28-29H2,1H3,(H,30,33)(H,31,32)
InChIKeyISKIKLXGIZVUQN-UHFFFAOYSA-N
MW493.92 g/mol
LogP4.48
Rot. Bonds7

About N,N'-diamino-5-chloro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide

N,N'-diamino-5-chloro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 137279854) has the molecular formula C23H23ClF3N5O2 and a molecular weight of 493.92 g/mol. Its IUPAC name is N,N'-diamino-5-chloro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-5-chloro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
PubChem CID137279854
Molecular FormulaC23H23ClF3N5O2
Molecular Weight493.92 g/mol
Exact Mass493.15
IUPAC NameN,N'-diamino-5-chloro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
SMILESCc1ccc(-c2c(Cl)c(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2/C(=N/N)NN)cc1
InChIInChI=1S/C23H23ClF3N5O2/c1-13-3-5-14(6-4-13)17-18(21(31-28)32-29)22(33)30-20(19(17)24)15-7-9-16(10-8-15)34-12-2-11-23(25,26)27/h3-10H,2,11-12,28-29H2,1H3,(H,30,33)(H,31,32)
InChIKeyISKIKLXGIZVUQN-UHFFFAOYSA-N
XLogP4.48
TPSA118.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.92
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-diamino-5-methyl-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
CID 137279814
N,N'-diamino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
CID 137279850
N,N'-diamino-4-(3,4-dimethylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide;ethane
CID 144977572
N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
CID 137279792
N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide
CID 137279872
N'-amino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 144977540
N-(4-methoxyphenyl)-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboxamide
CID 129050899
N'-amino-4-[4-(dimethylamino)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide
CID 144977537
ethane;N-[4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridin-3-yl]-2H-tetrazole-5-carboxamide
CID 144977582
N,4-bis(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 122362733
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene
CID 18335308

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-5-chloro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of N,N'-diamino-5-chloro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide (CID 137279854) is N,N'-diamino-5-chloro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N,N'-diamino-5-chloro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for N,N'-diamino-5-chloro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide is Cc1ccc(-c2c(Cl)c(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2/C(=N/N)NN)cc1.
What is the InChIKey of N,N'-diamino-5-chloro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is ISKIKLXGIZVUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O2/c1-13-3-5-14(6-4-13)17-18(21(31-28)32-29)22(33)30-20(19(17)24)15-7-9-16(10-8-15)34-12-2-11-23(25,26)27/h3-10H,2,11-12,28-29H2,1H3,(H,30,33)(H,31,32).
What are the key properties of N,N'-diamino-5-chloro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide?
N,N'-diamino-5-chloro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 493.92 g/mol, XLogP of 4.48, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-5-chloro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137279854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).