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

C25H27F4NO3 — CID 172618058

IUPACN-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]phenyl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1F)C1CCCC(c2ccc(CC3(CO)COC3)cc2)C1
InChIInChI=1S/C25H27F4NO3/c26-21-11-20(25(27,28)29)8-9-22(21)30-23(32)19-3-1-2-18(10-19)17-6-4-16(5-7-17)12-24(13-31)14-33-15-24/h4-9,11,18-19,31H,1-3,10,12-15H2,(H,30,32)
InChIKeySYLZMTNAIDKWBX-UHFFFAOYSA-N
MW465.49 g/mol
LogP5.31
Rot. Bonds6

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

N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 172618058) has the molecular formula C25H27F4NO3 and a molecular weight of 465.49 g/mol. Its IUPAC name is N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]phenyl]cyclohexane-1-carboxamide
PubChem CID172618058
Molecular FormulaC25H27F4NO3
Molecular Weight465.49 g/mol
Exact Mass465.19
IUPAC NameN-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]phenyl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1F)C1CCCC(c2ccc(CC3(CO)COC3)cc2)C1
InChIInChI=1S/C25H27F4NO3/c26-21-11-20(25(27,28)29)8-9-22(21)30-23(32)19-3-1-2-18(10-19)17-6-4-16(5-7-17)12-24(13-31)14-33-15-24/h4-9,11,18-19,31H,1-3,10,12-15H2,(H,30,32)
InChIKeySYLZMTNAIDKWBX-UHFFFAOYSA-N
XLogP5.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.49
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172617692
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-(4-oxopiperidin-1-yl)phenyl]cyclohexane-1-carboxamide
CID 172618458
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-[2-(oxan-4-yloxymethyl)phenyl]phenyl]cyclohexane-1-carboxamide
CID 172618244
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 172618779
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-(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-[(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-[2-methoxy-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618282
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-[[3-(hydroxymethyl)oxetan-3-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]phenyl]cyclohexane-1-carboxamide (CID 172618058) is N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]phenyl]cyclohexane-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1F)C1CCCC(c2ccc(CC3(CO)COC3)cc2)C1.
What is the InChIKey of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is SYLZMTNAIDKWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4NO3/c26-21-11-20(25(27,28)29)8-9-22(21)30-23(32)19-3-1-2-18(10-19)17-6-4-16(5-7-17)12-24(13-31)14-33-15-24/h4-9,11,18-19,31H,1-3,10,12-15H2,(H,30,32).
What are the key properties of N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]phenyl]cyclohexane-1-carboxamide?
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 465.49 g/mol, XLogP of 5.31, 6 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-[[3-(hydroxymethyl)oxetan-3-yl]methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 172618058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).