tert-butyl N-[2-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethyl]-N-[5-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamate

C30H37F3N2O5 — CID 91402708

IUPACtert-butyl N-[2-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethyl]-N-[5-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCc1cc2c3c(c1)CC(=O)N3CCC2)CCc1cc(O)ccc1OC(F)(F)F
InChIInChI=1S/C30H37F3N2O5/c1-29(2,3)40-28(38)34(15-12-21-18-24(36)10-11-25(21)39-30(31,32)33)13-6-4-5-8-20-16-22-9-7-14-35-26(37)19-23(17-20)27(22)35/h10-11,16-18,36H,4-9,12-15,19H2,1-3H3
InChIKeyHVHJFGBAGGTNIZ-UHFFFAOYSA-N
MW562.63 g/mol
LogP6.32
Rot. Bonds10

About tert-butyl N-[2-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethyl]-N-[5-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamate

tert-butyl N-[2-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethyl]-N-[5-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamate (PubChem CID 91402708) has the molecular formula C30H37F3N2O5 and a molecular weight of 562.63 g/mol. Its IUPAC name is tert-butyl N-[2-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethyl]-N-[5-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethyl]-N-[5-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamate
PubChem CID91402708
Molecular FormulaC30H37F3N2O5
Molecular Weight562.63 g/mol
Exact Mass562.27
IUPAC Nametert-butyl N-[2-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethyl]-N-[5-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCc1cc2c3c(c1)CC(=O)N3CCC2)CCc1cc(O)ccc1OC(F)(F)F
InChIInChI=1S/C30H37F3N2O5/c1-29(2,3)40-28(38)34(15-12-21-18-24(36)10-11-25(21)39-30(31,32)33)13-6-4-5-8-20-16-22-9-7-14-35-26(37)19-23(17-20)27(22)35/h10-11,16-18,36H,4-9,12-15,19H2,1-3H3
InChIKeyHVHJFGBAGGTNIZ-UHFFFAOYSA-N
XLogP6.32
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethyl]-N-[5-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethyl]-N-[5-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethyl]-N-[5-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamate (CID 91402708) is tert-butyl N-[2-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethyl]-N-[5-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethyl]-N-[5-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethyl]-N-[5-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamate is CC(C)(C)OC(=O)N(CCCCCc1cc2c3c(c1)CC(=O)N3CCC2)CCc1cc(O)ccc1OC(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethyl]-N-[5-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamate?
The InChIKey is HVHJFGBAGGTNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N2O5/c1-29(2,3)40-28(38)34(15-12-21-18-24(36)10-11-25(21)39-30(31,32)33)13-6-4-5-8-20-16-22-9-7-14-35-26(37)19-23(17-20)27(22)35/h10-11,16-18,36H,4-9,12-15,19H2,1-3H3.
What are the key properties of tert-butyl N-[2-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethyl]-N-[5-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamate?
tert-butyl N-[2-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethyl]-N-[5-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamate has a molecular weight of 562.63 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-hydroxy-2-(trifluoromethoxy)phenyl]ethyl]-N-[5-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamate is sourced from PubChem (CID 91402708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).