tert-butyl N-[12-(piperidine-1-carbonyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate;ethane;1-methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene

C33H50F3N3O6 — CID 177205251

IUPACtert-butyl N-[12-(piperidine-1-carbonyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate;ethane;1-methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC.CC.CC(C)(C)OC(=O)Nc1nc2c(c3c1COC3)CC(C(=O)N1CCCCC1)OC2.COC1=CC(C(F)(F)F)=CCC1
InChIInChI=1S/C21H29N3O5.C8H9F3O.2C2H6/c1-21(2,3)29-20(26)23-18-15-11-27-10-14(15)13-9-17(28-12-16(13)22-18)19(25)24-7-5-4-6-8-24;1-12-7-4-2-3-6(5-7)8(9,10)11;2*1-2/h17H,4-12H2,1-3H3,(H,22,23,26);3,5H,2,4H2,1H3;2*1-2H3
InChIKeyVMTMGMNZCZDZRG-UHFFFAOYSA-N
MW641.77 g/mol
LogP7.76
Rot. Bonds3

About tert-butyl N-[12-(piperidine-1-carbonyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate;ethane;1-methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene

tert-butyl N-[12-(piperidine-1-carbonyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate;ethane;1-methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 177205251) has the molecular formula C33H50F3N3O6 and a molecular weight of 641.77 g/mol. Its IUPAC name is tert-butyl N-[12-(piperidine-1-carbonyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate;ethane;1-methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Nametert-butyl N-[12-(piperidine-1-carbonyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate;ethane;1-methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID177205251
Molecular FormulaC33H50F3N3O6
Molecular Weight641.77 g/mol
Exact Mass641.37
IUPAC Nametert-butyl N-[12-(piperidine-1-carbonyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate;ethane;1-methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC.CC.CC(C)(C)OC(=O)Nc1nc2c(c3c1COC3)CC(C(=O)N1CCCCC1)OC2.COC1=CC(C(F)(F)F)=CCC1
InChIInChI=1S/C21H29N3O5.C8H9F3O.2C2H6/c1-21(2,3)29-20(26)23-18-15-11-27-10-14(15)13-9-17(28-12-16(13)22-18)19(25)24-7-5-4-6-8-24;1-12-7-4-2-3-6(5-7)8(9,10)11;2*1-2/h17H,4-12H2,1-3H3,(H,22,23,26);3,5H,2,4H2,1H3;2*1-2H3
InChIKeyVMTMGMNZCZDZRG-UHFFFAOYSA-N
XLogP7.76
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[12-(piperidine-1-carbonyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate;ethane;1-methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[12-(piperidine-1-carbonyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate;ethane;1-methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of tert-butyl N-[12-(piperidine-1-carbonyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate;ethane;1-methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene (CID 177205251) is tert-butyl N-[12-(piperidine-1-carbonyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate;ethane;1-methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for tert-butyl N-[12-(piperidine-1-carbonyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate;ethane;1-methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for tert-butyl N-[12-(piperidine-1-carbonyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate;ethane;1-methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene is CC.CC.CC(C)(C)OC(=O)Nc1nc2c(c3c1COC3)CC(C(=O)N1CCCCC1)OC2.COC1=CC(C(F)(F)F)=CCC1.
What is the InChIKey of tert-butyl N-[12-(piperidine-1-carbonyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate;ethane;1-methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is VMTMGMNZCZDZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5.C8H9F3O.2C2H6/c1-21(2,3)29-20(26)23-18-15-11-27-10-14(15)13-9-17(28-12-16(13)22-18)19(25)24-7-5-4-6-8-24;1-12-7-4-2-3-6(5-7)8(9,10)11;2*1-2/h17H,4-12H2,1-3H3,(H,22,23,26);3,5H,2,4H2,1H3;2*1-2H3.
What are the key properties of tert-butyl N-[12-(piperidine-1-carbonyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate;ethane;1-methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene?
tert-butyl N-[12-(piperidine-1-carbonyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate;ethane;1-methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 641.77 g/mol, XLogP of 7.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[12-(piperidine-1-carbonyl)-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-7-yl]carbamate;ethane;1-methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 177205251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).