1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate

C22H24F3N3O4 — CID 91597689

IUPAC1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(CNc2ccccc2)C1.O=C=Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H20N2O2.C8H4F3NO2/c1-18-14(17)16-9-5-6-12(11-16)10-15-13-7-3-2-4-8-13;9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h2-4,7-8,12,15H,5-6,9-11H2,1H3;1-4H
InChIKeyHZLCNKIMERFGRO-UHFFFAOYSA-N
MW451.45 g/mol
LogP5.13
Rot. Bonds5

About 1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate

1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate (PubChem CID 91597689) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is 1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate
PubChem CID91597689
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Name1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(CNc2ccccc2)C1.O=C=Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H20N2O2.C8H4F3NO2/c1-18-14(17)16-9-5-6-12(11-16)10-15-13-7-3-2-4-8-13;9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h2-4,7-8,12,15H,5-6,9-11H2,1H3;1-4H
InChIKeyHZLCNKIMERFGRO-UHFFFAOYSA-N
XLogP5.13
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-Trifluoromethoxyphenyl-3-(1-propionylpiperidine-4-yl)urea
CID 44142782
EC-5026
CID 91933845
3-(1-Acetylpiperidin-4-yl)-1-[4-(trifluoromethoxy)phenyl]urea
CID 25093352
1-(1-Isobutyrylpiperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 71678005
1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71679327
1-(1-(2-Methylbutanoyl)piperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 71680197
1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 118395965
Ethyl 4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 118396015
Ethyl 1-{[4-(trifluoromethoxy)anilino]carbonyl}-4-piperidinecarboxylate
CID 2813595
N-[3-(4-benzylpiperidin-1-yl)propyl]-N'-(4-methoxyphenyl)urea
CID 16193711
N-(4-Methoxyphenyl)-2-(4-phenyl-1-piperazinyl)acetamide
CID 975074
N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 863795

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate?
The IUPAC name of 1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate (CID 91597689) is 1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate.
What is the SMILES notation for 1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate?
The canonical SMILES for 1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate is COC(=O)N1CCCC(CNc2ccccc2)C1.O=C=Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate?
The InChIKey is HZLCNKIMERFGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2.C8H4F3NO2/c1-18-14(17)16-9-5-6-12(11-16)10-15-13-7-3-2-4-8-13;9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h2-4,7-8,12,15H,5-6,9-11H2,1H3;1-4H.
What are the key properties of 1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate?
1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate has a molecular weight of 451.45 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 91597689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).