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

C28H22F9NO4 — CID 11563435

IUPACmethyl N-[[2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)=O)ccc1OC
InChIInChI=1S/C28H22F9NO4/c1-15(39)17-4-7-24(41-2)23(11-17)22-6-5-19(26(29,30)31)10-18(22)14-38(25(40)42-3)13-16-8-20(27(32,33)34)12-21(9-16)28(35,36)37/h4-12H,13-14H2,1-3H3
InChIKeyRAINNIUEXLDZJR-UHFFFAOYSA-N
MW607.47 g/mol
LogP8.39
Rot. Bonds7

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

methyl N-[[2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 11563435) has the molecular formula C28H22F9NO4 and a molecular weight of 607.47 g/mol. Its IUPAC name is methyl N-[[2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID11563435
Molecular FormulaC28H22F9NO4
Molecular Weight607.47 g/mol
Exact Mass607.14
IUPAC Namemethyl N-[[2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)=O)ccc1OC
InChIInChI=1S/C28H22F9NO4/c1-15(39)17-4-7-24(41-2)23(11-17)22-6-5-19(26(29,30)31)10-18(22)14-38(25(40)42-3)13-16-8-20(27(32,33)34)12-21(9-16)28(35,36)37/h4-12H,13-14H2,1-3H3
InChIKeyRAINNIUEXLDZJR-UHFFFAOYSA-N
XLogP8.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.47
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate (CID 11563435) is methyl N-[[2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)=O)ccc1OC.
What is the InChIKey of methyl N-[[2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is RAINNIUEXLDZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F9NO4/c1-15(39)17-4-7-24(41-2)23(11-17)22-6-5-19(26(29,30)31)10-18(22)14-38(25(40)42-3)13-16-8-20(27(32,33)34)12-21(9-16)28(35,36)37/h4-12H,13-14H2,1-3H3.
What are the key properties of methyl N-[[2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate?
methyl N-[[2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 607.47 g/mol, XLogP of 8.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 11563435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).