methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate

C28H24F9NO3 — CID 11699920

IUPACmethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCCc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c1
InChIInChI=1S/C28H24F9NO3/c1-4-16-5-8-24(40-2)23(11-16)22-7-6-19(26(29,30)31)12-18(22)15-38(25(39)41-3)14-17-9-20(27(32,33)34)13-21(10-17)28(35,36)37/h5-13H,4,14-15H2,1-3H3
InChIKeyCXSZESCYZCMLKL-UHFFFAOYSA-N
MW593.49 g/mol
LogP8.75
Rot. Bonds7

About methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate

methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 11699920) has the molecular formula C28H24F9NO3 and a molecular weight of 593.49 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID11699920
Molecular FormulaC28H24F9NO3
Molecular Weight593.49 g/mol
Exact Mass593.16
IUPAC Namemethyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCCc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c1
InChIInChI=1S/C28H24F9NO3/c1-4-16-5-8-24(40-2)23(11-16)22-7-6-19(26(29,30)31)12-18(22)15-38(25(39)41-3)14-17-9-20(27(32,33)34)13-21(10-17)28(35,36)37/h5-13H,4,14-15H2,1-3H3
InChIKeyCXSZESCYZCMLKL-UHFFFAOYSA-N
XLogP8.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.49
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate with MolForge

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Related Compounds

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CID 11592553
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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 11699920) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is CCc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c1.
What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is CXSZESCYZCMLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F9NO3/c1-4-16-5-8-24(40-2)23(11-16)22-7-6-19(26(29,30)31)12-18(22)15-38(25(39)41-3)14-17-9-20(27(32,33)34)13-21(10-17)28(35,36)37/h5-13H,4,14-15H2,1-3H3.
What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 593.49 g/mol, XLogP of 8.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-ethyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 11699920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).