1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine

C26H25F9N2O — CID 58968682

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine
SMILES[C-]#[N+]N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1C(OC)C1CCCCC1
InChIInChI=1S/C26H25F9N2O/c1-36-37(14-16-10-20(25(30,31)32)13-21(11-16)26(33,34)35)15-18-12-19(24(27,28)29)8-9-22(18)23(38-2)17-6-4-3-5-7-17/h8-13,17,23H,3-7,14-15H2,2H3
InChIKeyIVWCEBHATNWBMK-UHFFFAOYSA-N
MW552.48 g/mol
LogP8.85
Rot. Bonds7

About 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine

1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine (PubChem CID 58968682) has the molecular formula C26H25F9N2O and a molecular weight of 552.48 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine
PubChem CID58968682
Molecular FormulaC26H25F9N2O
Molecular Weight552.48 g/mol
Exact Mass552.18
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine
SMILES[C-]#[N+]N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1C(OC)C1CCCCC1
InChIInChI=1S/C26H25F9N2O/c1-36-37(14-16-10-20(25(30,31)32)13-21(11-16)26(33,34)35)15-18-12-19(24(27,28)29)8-9-22(18)23(38-2)17-6-4-3-5-7-17/h8-13,17,23H,3-7,14-15H2,2H3
InChIKeyIVWCEBHATNWBMK-UHFFFAOYSA-N
XLogP8.85
TPSA16.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.48
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dibenzyl-1-[(3S,4R)-3-ethenyl-6-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]methanamine
CID 164674663
2-ethoxy-N-methyl-2-phenyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]ethanamine
CID 10001785
beta-Methoxy-N-methyl-N-[[2'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]methyl]-benzeneethanamine
CID 10431038
1-Benzyl-4-[1-[3-(trifluoromethyl)phenyl]prop-2-enoxymethyl]piperidine
CID 19022856
4-(1-Benzhydryloxyethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine
CID 22250844
1-Benzyl-5-(3,5-bis-trifluoromethyl-benzyloxymethyl)-4-o-tolyl-1,2,3,6-tetrahydro-pyridine
CID 24752610
N-(2-(cyclohexyl(methoxy)methyl)-5-(trifluoromethyl)benzyl)(3,5-bis(trifluoromethyl)phenyl)methanamine
CID 58968615
N-(3,5-Bis-trifluoromethyl-benzyl)-N-[2-(cyclohexyl-methoxy-methyl)-5-trifluoromethyl-benzyl]-acetamide
CID 58968634
N-(2-(1-methoxycycloheptyl)-5-(trifluoromethyl)benzyl)(3.5 bis(trifluoromethyl)phenyl)methanamine
CID 58968635
(3,5-Bis-trifluoromethyl-benzyl)-[2-(cyclohexyl-methoxy-methyl)-5-trifluoromethyl-benzyl]-carbamic acid methyl ester
CID 58968645
1-(3,5-Bis-trifluoromethyl-benzyl)-1-[2-(cyclohexyl-methoxy-methyl)-5-trifluoromethyl-benzyl]-urea
CID 58968698
1-Benzhydryl-3-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]azetidine
CID 68903858

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine (CID 58968682) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine is [C-]#[N+]N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1C(OC)C1CCCCC1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine?
The InChIKey is IVWCEBHATNWBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F9N2O/c1-36-37(14-16-10-20(25(30,31)32)13-21(11-16)26(33,34)35)15-18-12-19(24(27,28)29)8-9-22(18)23(38-2)17-6-4-3-5-7-17/h8-13,17,23H,3-7,14-15H2,2H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine?
1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine has a molecular weight of 552.48 g/mol, XLogP of 8.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine is sourced from PubChem (CID 58968682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).