methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate

C28H27F6NO3 — CID 11635228

IUPACmethyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cccc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC
InChIInChI=1S/C28H27F6NO3/c1-17(2)19-8-11-25(37-3)24(14-19)23-10-9-22(28(32,33)34)13-20(23)16-35(26(36)38-4)15-18-6-5-7-21(12-18)27(29,30)31/h5-14,17H,15-16H2,1-4H3
InChIKeyDXZBSCARNTXCOE-UHFFFAOYSA-N
MW539.52 g/mol
LogP8.29
Rot. Bonds7

About methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate

methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 11635228) has the molecular formula C28H27F6NO3 and a molecular weight of 539.52 g/mol. Its IUPAC name is methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID11635228
Molecular FormulaC28H27F6NO3
Molecular Weight539.52 g/mol
Exact Mass539.19
IUPAC Namemethyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cccc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC
InChIInChI=1S/C28H27F6NO3/c1-17(2)19-8-11-25(37-3)24(14-19)23-10-9-22(28(32,33)34)13-20(23)16-35(26(36)38-4)15-18-6-5-7-21(12-18)27(29,30)31/h5-14,17H,15-16H2,1-4H3
InChIKeyDXZBSCARNTXCOE-UHFFFAOYSA-N
XLogP8.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.52
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11699642
methyl N-[[3-iodo-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 86615395
methyl N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 67950918
methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 11520094
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 11678756
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-cyano-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]carbamate
CID 11613843
methyl N-[[3-amino-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 122468862
[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-methylcarbamic acid
CID 68873856
benzyl N-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 66716596
[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate
CID 150996370
[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]cyanamide
CID 86626887
(2-hydroxy-2-pyridin-2-ylethyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamic acid
CID 68590015

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (CID 11635228) is methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is COC(=O)N(Cc1cccc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC.
What is the InChIKey of methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is DXZBSCARNTXCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6NO3/c1-17(2)19-8-11-25(37-3)24(14-19)23-10-9-22(28(32,33)34)13-20(23)16-35(26(36)38-4)15-18-6-5-7-21(12-18)27(29,30)31/h5-14,17H,15-16H2,1-4H3.
What are the key properties of methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 539.52 g/mol, XLogP of 8.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 11635228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).