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

C26H25F9N2O — CID 86615050

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]cyanamide
SMILESCOC(c1ccc(C(F)(F)F)cc1CN(C#N)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C26H25F9N2O/c1-38-23(17-5-3-2-4-6-17)22-8-7-19(24(27,28)29)11-18(22)14-37(15-36)13-16-9-20(25(30,31)32)12-21(10-16)26(33,34)35/h7-12,17,23H,2-6,13-14H2,1H3
InChIKeyDBFZKSVBVZHLRS-UHFFFAOYSA-N
MW552.48 g/mol
LogP8.49
Rot. Bonds7

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

[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]cyanamide (PubChem CID 86615050) has the molecular formula C26H25F9N2O and a molecular weight of 552.48 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]cyanamide.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]cyanamide
PubChem CID86615050
Molecular FormulaC26H25F9N2O
Molecular Weight552.48 g/mol
Exact Mass552.18
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]cyanamide
SMILESCOC(c1ccc(C(F)(F)F)cc1CN(C#N)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C26H25F9N2O/c1-38-23(17-5-3-2-4-6-17)22-8-7-19(24(27,28)29)11-18(22)14-37(15-36)13-16-9-20(25(30,31)32)12-21(10-16)26(33,34)35/h7-12,17,23H,2-6,13-14H2,1H3
InChIKeyDBFZKSVBVZHLRS-UHFFFAOYSA-N
XLogP8.49
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.48
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)benzaldehyde
CID 58968699
[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid
CID 87637910
[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]cyanamide
CID 86626887
tert-butyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methylamino]propyl]carbamate
CID 143769459
2-amino-1-[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]propan-1-ol
CID 68852821
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclobutyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 58968657
(4R,5S)-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-5-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 89199049
(4S)-3-[[2-[(R)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 89199047
(4R,5R)-5-[2-[(S)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]-4-methyl-1,3-oxazolidin-2-one
CID 71024936
2-amino-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-3-(methylamino)guanidine
CID 143539068
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(piperidin-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 89198984
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 87265030

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]cyanamide?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]cyanamide (CID 86615050) is [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]cyanamide.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]cyanamide?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]cyanamide is COC(c1ccc(C(F)(F)F)cc1CN(C#N)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCCC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]cyanamide?
The InChIKey is DBFZKSVBVZHLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F9N2O/c1-38-23(17-5-3-2-4-6-17)22-8-7-19(24(27,28)29)11-18(22)14-37(15-36)13-16-9-20(25(30,31)32)12-21(10-16)26(33,34)35/h7-12,17,23H,2-6,13-14H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]cyanamide?
[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]cyanamide has a molecular weight of 552.48 g/mol, XLogP of 8.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]cyanamide is sourced from PubChem (CID 86615050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).