N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]acetamide

C27H28F9NO2 — CID 58968634

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCOC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)=O)C1CCCCC1
InChIInChI=1S/C27H28F9NO2/c1-16(38)37(14-17-10-21(26(31,32)33)13-22(11-17)27(34,35)36)15-19-12-20(25(28,29)30)8-9-23(19)24(39-2)18-6-4-3-5-7-18/h8-13,18,24H,3-7,14-15H2,1-2H3
InChIKeyCZRGQPPZCYXBHA-UHFFFAOYSA-N
MW569.51 g/mol
LogP8.56
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]acetamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 58968634) has the molecular formula C27H28F9NO2 and a molecular weight of 569.51 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID58968634
Molecular FormulaC27H28F9NO2
Molecular Weight569.51 g/mol
Exact Mass569.20
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCOC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)=O)C1CCCCC1
InChIInChI=1S/C27H28F9NO2/c1-16(38)37(14-17-10-21(26(31,32)33)13-22(11-17)27(34,35)36)15-19-12-20(25(28,29)30)8-9-23(19)24(39-2)18-6-4-3-5-7-18/h8-13,18,24H,3-7,14-15H2,1-2H3
InChIKeyCZRGQPPZCYXBHA-UHFFFAOYSA-N
XLogP8.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.51
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]acetamide with MolForge

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Related Compounds

1-Acetyl-4-phenyl-4-[[[3,5-bis(trifluoromethyl)benzyl]oxy]methyl]piperidine
CID 10623791
1-[(2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-piperidin-1-yl]-ethanone
CID 44307089
N,N-dibenzyl-1-[(3S,4R)-3-ethenyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]methanamine
CID 164674663
2,2,2-trifluoro-N-[methoxy(phenyl)methyl]-N-(2-phenylethyl)acetamide
CID 5198567
2-ethoxy-N-methyl-2-phenyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]ethanamine
CID 10001785
N-(2-Hydroxy-2-phenylethyl)-N-[[2'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]methyl]acetamide
CID 10409485
beta-Methoxy-N-methyl-N-[[2'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]methyl]-benzeneethanamine
CID 10431038
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[4'-fluoro-3'-isopropenyl-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 11578027
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[3'-isopropyl-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 11657206
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 11678756
Tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylphenyl)piperidine-1-carboxylate
CID 19379343
1-[3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]ethanone
CID 19379373

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]acetamide (CID 58968634) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]acetamide is COC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)=O)C1CCCCC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is CZRGQPPZCYXBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F9NO2/c1-16(38)37(14-17-10-21(26(31,32)33)13-22(11-17)27(34,35)36)15-19-12-20(25(28,29)30)8-9-23(19)24(39-2)18-6-4-3-5-7-18/h8-13,18,24H,3-7,14-15H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]acetamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 569.51 g/mol, XLogP of 8.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 58968634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).