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

C30H32F6N2O3 — CID 11527131

IUPACmethyl N-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(N(C)C)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC
InChIInChI=1S/C30H32F6N2O3/c1-18(2)20-7-10-27(40-5)26(14-20)25-9-8-22(29(31,32)33)13-21(25)17-38(28(39)41-6)16-19-11-23(30(34,35)36)15-24(12-19)37(3)4/h7-15,18H,16-17H2,1-6H3
InChIKeyQPWCSBMVAWLNBG-UHFFFAOYSA-N
MW582.59 g/mol
LogP8.36
Rot. Bonds8

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

methyl N-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 11527131) has the molecular formula C30H32F6N2O3 and a molecular weight of 582.59 g/mol. Its IUPAC name is methyl N-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID11527131
Molecular FormulaC30H32F6N2O3
Molecular Weight582.59 g/mol
Exact Mass582.23
IUPAC Namemethyl N-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(N(C)C)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC
InChIInChI=1S/C30H32F6N2O3/c1-18(2)20-7-10-27(40-5)26(14-20)25-9-8-22(29(31,32)33)13-21(25)17-38(28(39)41-6)16-19-11-23(30(34,35)36)15-24(12-19)37(3)4/h7-15,18H,16-17H2,1-6H3
InChIKeyQPWCSBMVAWLNBG-UHFFFAOYSA-N
XLogP8.36
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.59
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 11527131) is methyl N-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is COC(=O)N(Cc1cc(N(C)C)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC.
What is the InChIKey of methyl N-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is QPWCSBMVAWLNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F6N2O3/c1-18(2)20-7-10-27(40-5)26(14-20)25-9-8-22(29(31,32)33)13-21(25)17-38(28(39)41-6)16-19-11-23(30(34,35)36)15-24(12-19)37(3)4/h7-15,18H,16-17H2,1-6H3.
What are the key properties of methyl N-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
methyl N-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 582.59 g/mol, XLogP of 8.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 11527131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).