N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide

C22H20F4N4O — CID 172618779

IUPACN-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1F)C1CCCC(c2ccc(-c3ncn[nH]3)cc2)C1
InChIInChI=1S/C22H20F4N4O/c23-18-11-17(22(24,25)26)8-9-19(18)29-21(31)16-3-1-2-15(10-16)13-4-6-14(7-5-13)20-27-12-28-30-20/h4-9,11-12,15-16H,1-3,10H2,(H,29,31)(H,27,28,30)
InChIKeyITYLTHOHZZLZQW-UHFFFAOYSA-N
MW432.42 g/mol
LogP5.54
Rot. Bonds4

About N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide

N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 172618779) has the molecular formula C22H20F4N4O and a molecular weight of 432.42 g/mol. Its IUPAC name is N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID172618779
Molecular FormulaC22H20F4N4O
Molecular Weight432.42 g/mol
Exact Mass432.16
IUPAC NameN-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1F)C1CCCC(c2ccc(-c3ncn[nH]3)cc2)C1
InChIInChI=1S/C22H20F4N4O/c23-18-11-17(22(24,25)26)8-9-19(18)29-21(31)16-3-1-2-15(10-16)13-4-6-14(7-5-13)20-27-12-28-30-20/h4-9,11-12,15-16H,1-3,10H2,(H,29,31)(H,27,28,30)
InChIKeyITYLTHOHZZLZQW-UHFFFAOYSA-N
XLogP5.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618132
3-[4-(2,5-dihydrofuran-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618481
3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618118
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
3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172617692
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 172618598
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 172618058
3-[4-[(6Z)-1-amino-6-hydrazinylidenepyridazin-3-yl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618739
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-(2-amino-1-methylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formaldehyde;methanol;N-methylthiohydroxylamine
CID 172618213

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide (CID 172618779) is N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1F)C1CCCC(c2ccc(-c3ncn[nH]3)cc2)C1.
What is the InChIKey of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is ITYLTHOHZZLZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O/c23-18-11-17(22(24,25)26)8-9-19(18)29-21(31)16-3-1-2-15(10-16)13-4-6-14(7-5-13)20-27-12-28-30-20/h4-9,11-12,15-16H,1-3,10H2,(H,29,31)(H,27,28,30).
What are the key properties of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide?
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 432.42 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 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-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 172618779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).