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

C29H37F6NO6 — CID 59407960

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 Name: tert-butyl N-[1-(methoxymethoxy)-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate
• PubChem CID: 59407960
• Molecular Formula: C29H37F6NO6
• Molecular Weight: 609.60 g/mol
• Exact Mass: 609.25
• IUPAC Name: tert-butyl N-[1-(methoxymethoxy)-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate
• SMILES: COCOCC(C)(CCc1ccc(OCCCc2cccc(OC(F)(F)F)c2)c(C(F)(F)F)c1)NC(=O)OC(C)(C)C
• InChI: 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)
• InChIKey: QXAACYXUEDQECZ-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 75.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.60
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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).