N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide

C25H26F4N2O2 — CID 172618458

IUPACN-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide
SMILESO=C1CCN(c2ccc(C3CCCC(C(=O)Nc4ccc(C(F)(F)F)cc4F)C3)cc2)CC1
InChIInChI=1S/C25H26F4N2O2/c26-22-15-19(25(27,28)29)6-9-23(22)30-24(33)18-3-1-2-17(14-18)16-4-7-20(8-5-16)31-12-10-21(32)11-13-31/h4-9,15,17-18H,1-3,10-14H2,(H,30,33)
InChIKeyWRAJLCOLVZTJRC-UHFFFAOYSA-N
MW462.49 g/mol
LogP5.93
Rot. Bonds4

About N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide

N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 172618458) has the molecular formula C25H26F4N2O2 and a molecular weight of 462.49 g/mol. Its IUPAC name is N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID172618458
Molecular FormulaC25H26F4N2O2
Molecular Weight462.49 g/mol
Exact Mass462.19
IUPAC NameN-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide
SMILESO=C1CCN(c2ccc(C3CCCC(C(=O)Nc4ccc(C(F)(F)F)cc4F)C3)cc2)CC1
InChIInChI=1S/C25H26F4N2O2/c26-22-15-19(25(27,28)29)6-9-23(22)30-24(33)18-3-1-2-17(14-18)16-4-7-20(8-5-16)31-12-10-21(32)11-13-31/h4-9,15,17-18H,1-3,10-14H2,(H,30,33)
InChIKeyWRAJLCOLVZTJRC-UHFFFAOYSA-N
XLogP5.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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-(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
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 172618058
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-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618586
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-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 172618598
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-[4-[2-(oxan-4-yloxymethyl)phenyl]phenyl]cyclohexane-1-carboxamide
CID 172618244
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-(3-hydroxy-3-methylbut-1-ynyl)-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618678

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide (CID 172618458) is N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide is O=C1CCN(c2ccc(C3CCCC(C(=O)Nc4ccc(C(F)(F)F)cc4F)C3)cc2)CC1.
What is the InChIKey of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is WRAJLCOLVZTJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N2O2/c26-22-15-19(25(27,28)29)6-9-23(22)30-24(33)18-3-1-2-17(14-18)16-4-7-20(8-5-16)31-12-10-21(32)11-13-31/h4-9,15,17-18H,1-3,10-14H2,(H,30,33).
What are the key properties of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide?
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 462.49 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 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-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 172618458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).