tert-butyl N-[1-(methoxymethoxy)-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate

C29H37F6NO6 — CID 59407960

IUPACtert-butyl N-[1-(methoxymethoxy)-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate
SMILESCOCOCC(C)(CCc1ccc(OCCCc2cccc(OC(F)(F)F)c2)c(C(F)(F)F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H37F6NO6/c1-26(2,3)42-25(37)36-27(4,18-39-19-38-5)14-13-21-11-12-24(23(17-21)28(30,31)32)40-15-7-9-20-8-6-10-22(16-20)41-29(33,34)35/h6,8,10-12,16-17H,7,9,13-15,18-19H2,1-5H3,(H,36,37)
InChIKeyQXAACYXUEDQECZ-UHFFFAOYSA-N
MW609.60 g/mol
LogP7.45
Rot. Bonds14

About tert-butyl N-[1-(methoxymethoxy)-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate

tert-butyl N-[1-(methoxymethoxy)-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate (PubChem CID 59407960) has the molecular formula C29H37F6NO6 and a molecular weight of 609.60 g/mol. Its IUPAC name is tert-butyl N-[1-(methoxymethoxy)-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(methoxymethoxy)-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate
PubChem CID59407960
Molecular FormulaC29H37F6NO6
Molecular Weight609.60 g/mol
Exact Mass609.25
IUPAC Nametert-butyl N-[1-(methoxymethoxy)-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate
SMILESCOCOCC(C)(CCc1ccc(OCCCc2cccc(OC(F)(F)F)c2)c(C(F)(F)F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H37F6NO6/c1-26(2,3)42-25(37)36-27(4,18-39-19-38-5)14-13-21-11-12-24(23(17-21)28(30,31)32)40-15-7-9-20-8-6-10-22(16-20)41-29(33,34)35/h6,8,10-12,16-17H,7,9,13-15,18-19H2,1-5H3,(H,36,37)
InChIKeyQXAACYXUEDQECZ-UHFFFAOYSA-N
XLogP7.45
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.60
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(methoxymethoxy)-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(methoxymethoxy)-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate (CID 59407960) is tert-butyl N-[1-(methoxymethoxy)-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(methoxymethoxy)-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(methoxymethoxy)-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate is COCOCC(C)(CCc1ccc(OCCCc2cccc(OC(F)(F)F)c2)c(C(F)(F)F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(methoxymethoxy)-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
The InChIKey is QXAACYXUEDQECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F6NO6/c1-26(2,3)42-25(37)36-27(4,18-39-19-38-5)14-13-21-11-12-24(23(17-21)28(30,31)32)40-15-7-9-20-8-6-10-22(16-20)41-29(33,34)35/h6,8,10-12,16-17H,7,9,13-15,18-19H2,1-5H3,(H,36,37).
What are the key properties of tert-butyl N-[1-(methoxymethoxy)-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
tert-butyl N-[1-(methoxymethoxy)-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate has a molecular weight of 609.60 g/mol, XLogP of 7.45, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(methoxymethoxy)-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 59407960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).