[(Z)-spiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-ylideneamino] N-[3-(trifluoromethyl)phenyl]carbamate

C28H27F3N2O4 — CID 95369238

IUPAC[(Z)-spiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-ylideneamino] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)O/N=c1\oc2cc3c(cc2c2c1CCC2)CCC1(CCCCC1)O3
InChIInChI=1S/C28H27F3N2O4/c29-28(30,31)18-6-4-7-19(15-18)32-26(34)37-33-25-21-9-5-8-20(21)22-14-17-10-13-27(11-2-1-3-12-27)36-23(17)16-24(22)35-25/h4,6-7,14-16H,1-3,5,8-13H2,(H,32,34)/b33-25-
InChIKeyIIUDVBYJKWPCTO-IVQJCJPDSA-N
MW512.53 g/mol
LogP7.03
Rot. Bonds2

About [(Z)-spiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-ylideneamino] N-[3-(trifluoromethyl)phenyl]carbamate

[(Z)-spiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-ylideneamino] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 95369238) has the molecular formula C28H27F3N2O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is [(Z)-spiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-ylideneamino] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(Z)-spiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-ylideneamino] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID95369238
Molecular FormulaC28H27F3N2O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC Name[(Z)-spiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-ylideneamino] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)O/N=c1\oc2cc3c(cc2c2c1CCC2)CCC1(CCCCC1)O3
InChIInChI=1S/C28H27F3N2O4/c29-28(30,31)18-6-4-7-19(15-18)32-26(34)37-33-25-21-9-5-8-20(21)22-14-17-10-13-27(11-2-1-3-12-27)36-23(17)16-24(22)35-25/h4,6-7,14-16H,1-3,5,8-13H2,(H,32,34)/b33-25-
InChIKeyIIUDVBYJKWPCTO-IVQJCJPDSA-N
XLogP7.03
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-(6-ethylspiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-8-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]urea
CID 95369246
N-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
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1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 115456909
2-[cycloheptyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16577679
2-[cyclohexyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1132545
N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 874898
1-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043396
2,2,2-trifluoroethyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 39871511
1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
CID 25360659
[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate
CID 87366938
1-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 113217836
2-N-cyclohexyl-1-N-[3-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109132496

Frequently Asked Questions

What is the IUPAC name of [(Z)-spiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-ylideneamino] N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(Z)-spiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-ylideneamino] N-[3-(trifluoromethyl)phenyl]carbamate (CID 95369238) is [(Z)-spiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-ylideneamino] N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(Z)-spiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-ylideneamino] N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(Z)-spiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-ylideneamino] N-[3-(trifluoromethyl)phenyl]carbamate is O=C(Nc1cccc(C(F)(F)F)c1)O/N=c1\oc2cc3c(cc2c2c1CCC2)CCC1(CCCCC1)O3.
What is the InChIKey of [(Z)-spiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-ylideneamino] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is IIUDVBYJKWPCTO-IVQJCJPDSA-N. The full InChI is InChI=1S/C28H27F3N2O4/c29-28(30,31)18-6-4-7-19(15-18)32-26(34)37-33-25-21-9-5-8-20(21)22-14-17-10-13-27(11-2-1-3-12-27)36-23(17)16-24(22)35-25/h4,6-7,14-16H,1-3,5,8-13H2,(H,32,34)/b33-25-.
What are the key properties of [(Z)-spiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-ylideneamino] N-[3-(trifluoromethyl)phenyl]carbamate?
[(Z)-spiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-ylideneamino] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 512.53 g/mol, XLogP of 7.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-spiro[4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraene-5,1'-cyclohexane]-16-ylideneamino] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 95369238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).