tert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate

C27H36F3NO5S — CID 59407623

IUPACtert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CCc2ccc(OCCCc3cccs3)c(C(F)(F)F)c2)COC(C)(C)OC1
InChIInChI=1S/C27H36F3NO5S/c1-24(2,3)36-23(32)31-26(17-34-25(4,5)35-18-26)13-12-19-10-11-22(21(16-19)27(28,29)30)33-14-6-8-20-9-7-15-37-20/h7,9-11,15-16H,6,8,12-14,17-18H2,1-5H3,(H,31,32)
InChIKeyBYBJVWAAJVQALB-UHFFFAOYSA-N
MW543.65 g/mol
LogP6.76
Rot. Bonds9

About tert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate

tert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate (PubChem CID 59407623) has the molecular formula C27H36F3NO5S and a molecular weight of 543.65 g/mol. Its IUPAC name is tert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate
PubChem CID59407623
Molecular FormulaC27H36F3NO5S
Molecular Weight543.65 g/mol
Exact Mass543.23
IUPAC Nametert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CCc2ccc(OCCCc3cccs3)c(C(F)(F)F)c2)COC(C)(C)OC1
InChIInChI=1S/C27H36F3NO5S/c1-24(2,3)36-23(32)31-26(17-34-25(4,5)35-18-26)13-12-19-10-11-22(21(16-19)27(28,29)30)33-14-6-8-20-9-7-15-37-20/h7,9-11,15-16H,6,8,12-14,17-18H2,1-5H3,(H,31,32)
InChIKeyBYBJVWAAJVQALB-UHFFFAOYSA-N
XLogP6.76
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate (CID 59407623) is tert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate is CC(C)(C)OC(=O)NC1(CCc2ccc(OCCCc3cccs3)c(C(F)(F)F)c2)COC(C)(C)OC1.
What is the InChIKey of tert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate?
The InChIKey is BYBJVWAAJVQALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3NO5S/c1-24(2,3)36-23(32)31-26(17-34-25(4,5)35-18-26)13-12-19-10-11-22(21(16-19)27(28,29)30)33-14-6-8-20-9-7-15-37-20/h7,9-11,15-16H,6,8,12-14,17-18H2,1-5H3,(H,31,32).
What are the key properties of tert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate has a molecular weight of 543.65 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 59407623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).