3-[4-[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid

C25H26F4N6O3 — CID 172618739

IUPAC3-[4-[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
SMILESN/N=c1/ccc(-c2ccc(C3CCCC(C(=O)Nc4ccc(C(F)(F)F)cc4F)C3)cc2)nn1N.O=CO
InChIInChI=1S/C24H24F4N6O.CH2O2/c25-19-13-18(24(26,27)28)8-9-21(19)31-23(35)17-3-1-2-16(12-17)14-4-6-15(7-5-14)20-10-11-22(32-29)34(30)33-20;2-1-3/h4-11,13,16-17H,1-3,12,29-30H2,(H,31,35);1H,(H,2,3)/b32-22-;
InChIKeySBYVLWHAEQUTKQ-PXPBGKKLSA-N
MW534.51 g/mol
LogP3.81
Rot. Bonds4

About 3-[4-[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid

3-[4-[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid (PubChem CID 172618739) has the molecular formula C25H26F4N6O3 and a molecular weight of 534.51 g/mol. Its IUPAC name is 3-[4-[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid.

Molecular Properties

Compound Name3-[4-[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
PubChem CID172618739
Molecular FormulaC25H26F4N6O3
Molecular Weight534.51 g/mol
Exact Mass534.20
IUPAC Name3-[4-[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
SMILESN/N=c1/ccc(-c2ccc(C3CCCC(C(=O)Nc4ccc(C(F)(F)F)cc4F)C3)cc2)nn1N.O=CO
InChIInChI=1S/C24H24F4N6O.CH2O2/c25-19-13-18(24(26,27)28)8-9-21(19)31-23(35)17-3-1-2-16(12-17)14-4-6-15(7-5-14)20-10-11-22(32-29)34(30)33-20;2-1-3/h4-11,13,16-17H,1-3,12,29-30H2,(H,31,35);1H,(H,2,3)/b32-22-;
InChIKeySBYVLWHAEQUTKQ-PXPBGKKLSA-N
XLogP3.81
TPSA148.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172617826
3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618481
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 172618779
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 172618598
3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618132
3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;methylsulfanylmethane;N-methylthiohydroxylamine
CID 172618813
3-[4-[(E)-amino-[(3Z)-3-(aminomethylidene)furan-2-ylidene]methyl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172617689
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide
CID 172618458
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-(3-hydroxy-3-methylbut-1-ynyl)-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618678
3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618118
3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172617692
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618282

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid?
The IUPAC name of 3-[4-[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid (CID 172618739) is 3-[4-[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid.
What is the SMILES notation for 3-[4-[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid?
The canonical SMILES for 3-[4-[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid is N/N=c1/ccc(-c2ccc(C3CCCC(C(=O)Nc4ccc(C(F)(F)F)cc4F)C3)cc2)nn1N.O=CO.
What is the InChIKey of 3-[4-[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid?
The InChIKey is SBYVLWHAEQUTKQ-PXPBGKKLSA-N. The full InChI is InChI=1S/C24H24F4N6O.CH2O2/c25-19-13-18(24(26,27)28)8-9-21(19)31-23(35)17-3-1-2-16(12-17)14-4-6-15(7-5-14)20-10-11-22(32-29)34(30)33-20;2-1-3/h4-11,13,16-17H,1-3,12,29-30H2,(H,31,35);1H,(H,2,3)/b32-22-;.
What are the key properties of 3-[4-[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid?
3-[4-[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid has a molecular weight of 534.51 g/mol, XLogP of 3.81, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid is sourced from PubChem (CID 172618739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).