N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid

C24H23F4N3O3 — CID 172617826

IUPACN-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1F)C1CCCC(c2ccc(-c3ccn[nH]3)cc2)C1.O=CO
InChIInChI=1S/C23H21F4N3O.CH2O2/c24-19-13-18(23(25,26)27)8-9-21(19)29-22(31)17-3-1-2-16(12-17)14-4-6-15(7-5-14)20-10-11-28-30-20;2-1-3/h4-11,13,16-17H,1-3,12H2,(H,28,30)(H,29,31);1H,(H,2,3)
InChIKeyQTKWOSPQSLWGFE-UHFFFAOYSA-N
MW477.46 g/mol
LogP5.85
Rot. Bonds4

About N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid

N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid (PubChem CID 172617826) has the molecular formula C24H23F4N3O3 and a molecular weight of 477.46 g/mol. Its IUPAC name is N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid.

Molecular Properties

Compound NameN-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid
PubChem CID172617826
Molecular FormulaC24H23F4N3O3
Molecular Weight477.46 g/mol
Exact Mass477.17
IUPAC NameN-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1F)C1CCCC(c2ccc(-c3ccn[nH]3)cc2)C1.O=CO
InChIInChI=1S/C23H21F4N3O.CH2O2/c24-19-13-18(23(25,26)27)8-9-21(19)29-22(31)17-3-1-2-16(12-17)14-4-6-15(7-5-14)20-10-11-28-30-20;2-1-3/h4-11,13,16-17H,1-3,12H2,(H,28,30)(H,29,31);1H,(H,2,3)
InChIKeyQTKWOSPQSLWGFE-UHFFFAOYSA-N
XLogP5.85
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.46
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 172618779
3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618481
3-[4-[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618739
3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618132
3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618118
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-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172617692
3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;methylsulfanylmethane;N-methylthiohydroxylamine
CID 172618813
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618282
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
3-[4-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618586
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide
CID 172618458

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid?
The IUPAC name of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid (CID 172617826) is N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid.
What is the SMILES notation for N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid?
The canonical SMILES for N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid is O=C(Nc1ccc(C(F)(F)F)cc1F)C1CCCC(c2ccc(-c3ccn[nH]3)cc2)C1.O=CO.
What is the InChIKey of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid?
The InChIKey is QTKWOSPQSLWGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O.CH2O2/c24-19-13-18(23(25,26)27)8-9-21(19)29-22(31)17-3-1-2-16(12-17)14-4-6-15(7-5-14)20-10-11-28-30-20;2-1-3/h4-11,13,16-17H,1-3,12H2,(H,28,30)(H,29,31);1H,(H,2,3).
What are the key properties of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid?
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid has a molecular weight of 477.46 g/mol, XLogP of 5.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid is sourced from PubChem (CID 172617826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).