tert-butyl N-[6-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbamate

C28H28Cl2F3N3O3 — CID 71094269

IUPACtert-butyl N-[6-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=CC=CCC1C1C=CC(OCc2cc(C(F)(F)F)nn2-c2c(Cl)cccc2Cl)=CC1
InChIInChI=1S/C28H28Cl2F3N3O3/c1-27(2,3)39-26(37)34-23-10-5-4-7-20(23)17-11-13-19(14-12-17)38-16-18-15-24(28(31,32)33)35-36(18)25-21(29)8-6-9-22(25)30/h4-6,8-11,13-15,17,20H,7,12,16H2,1-3H3,(H,34,37)
InChIKeyRSSQJXMCXSVYBU-UHFFFAOYSA-N
MW582.45 g/mol
LogP8.16
Rot. Bonds6

About tert-butyl N-[6-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbamate

tert-butyl N-[6-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbamate (PubChem CID 71094269) has the molecular formula C28H28Cl2F3N3O3 and a molecular weight of 582.45 g/mol. Its IUPAC name is tert-butyl N-[6-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbamate
PubChem CID71094269
Molecular FormulaC28H28Cl2F3N3O3
Molecular Weight582.45 g/mol
Exact Mass581.15
IUPAC Nametert-butyl N-[6-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=CC=CCC1C1C=CC(OCc2cc(C(F)(F)F)nn2-c2c(Cl)cccc2Cl)=CC1
InChIInChI=1S/C28H28Cl2F3N3O3/c1-27(2,3)39-26(37)34-23-10-5-4-7-20(23)17-11-13-19(14-12-17)38-16-18-15-24(28(31,32)33)35-36(18)25-21(29)8-6-9-22(25)30/h4-6,8-11,13-15,17,20H,7,12,16H2,1-3H3,(H,34,37)
InChIKeyRSSQJXMCXSVYBU-UHFFFAOYSA-N
XLogP8.16
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.45
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[6-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbamate (CID 71094269) is tert-butyl N-[6-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbamate is CC(C)(C)OC(=O)NC1=CC=CCC1C1C=CC(OCc2cc(C(F)(F)F)nn2-c2c(Cl)cccc2Cl)=CC1.
What is the InChIKey of tert-butyl N-[6-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbamate?
The InChIKey is RSSQJXMCXSVYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2F3N3O3/c1-27(2,3)39-26(37)34-23-10-5-4-7-20(23)17-11-13-19(14-12-17)38-16-18-15-24(28(31,32)33)35-36(18)25-21(29)8-6-9-22(25)30/h4-6,8-11,13-15,17,20H,7,12,16H2,1-3H3,(H,34,37).
What are the key properties of tert-butyl N-[6-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbamate?
tert-butyl N-[6-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbamate has a molecular weight of 582.45 g/mol, XLogP of 8.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbamate is sourced from PubChem (CID 71094269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).