tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate

C30H39F6NO6 — CID 86643455

IUPACtert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate
SMILESCCC(CCc1ccc(OCCCc2cccc(OC(F)(F)F)c2)c(C(F)(F)F)c1)(COCOC)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H39F6NO6/c1-6-28(19-40-20-39-5,37-26(38)43-27(2,3)4)15-14-22-12-13-25(24(18-22)29(31,32)33)41-16-8-10-21-9-7-11-23(17-21)42-30(34,35)36/h7,9,11-13,17-18H,6,8,10,14-16,19-20H2,1-5H3,(H,37,38)
InChIKeyZORHFXJNVWXAGY-UHFFFAOYSA-N
MW623.63 g/mol
LogP7.84
Rot. Bonds15

About tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate

tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate (PubChem CID 86643455) has the molecular formula C30H39F6NO6 and a molecular weight of 623.63 g/mol. Its IUPAC name is tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate
PubChem CID86643455
Molecular FormulaC30H39F6NO6
Molecular Weight623.63 g/mol
Exact Mass623.27
IUPAC Nametert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate
SMILESCCC(CCc1ccc(OCCCc2cccc(OC(F)(F)F)c2)c(C(F)(F)F)c1)(COCOC)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H39F6NO6/c1-6-28(19-40-20-39-5,37-26(38)43-27(2,3)4)15-14-22-12-13-25(24(18-22)29(31,32)33)41-16-8-10-21-9-7-11-23(17-21)42-30(34,35)36/h7,9,11-13,17-18H,6,8,10,14-16,19-20H2,1-5H3,(H,37,38)
InChIKeyZORHFXJNVWXAGY-UHFFFAOYSA-N
XLogP7.84
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.63
LogP ≤ 57.84
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-[3-(methoxymethoxymethyl)-1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate (CID 86643455) is tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate is CCC(CCc1ccc(OCCCc2cccc(OC(F)(F)F)c2)c(C(F)(F)F)c1)(COCOC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate?
The InChIKey is ZORHFXJNVWXAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F6NO6/c1-6-28(19-40-20-39-5,37-26(38)43-27(2,3)4)15-14-22-12-13-25(24(18-22)29(31,32)33)41-16-8-10-21-9-7-11-23(17-21)42-30(34,35)36/h7,9,11-13,17-18H,6,8,10,14-16,19-20H2,1-5H3,(H,37,38).
What are the key properties of tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate?
tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate has a molecular weight of 623.63 g/mol, XLogP of 7.84, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate is sourced from PubChem (CID 86643455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).