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

C28H28F6N2O3 — CID 11699642

IUPACmethyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(N)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC
InChIInChI=1S/C28H28F6N2O3/c1-16(2)18-5-8-25(38-3)24(12-18)23-7-6-20(27(29,30)31)11-19(23)15-36(26(37)39-4)14-17-9-21(28(32,33)34)13-22(35)10-17/h5-13,16H,14-15,35H2,1-4H3
InChIKeyGEVMLVWUWXINQG-UHFFFAOYSA-N
MW554.53 g/mol
LogP7.87
Rot. Bonds7

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

methyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 11699642) has the molecular formula C28H28F6N2O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is methyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID11699642
Molecular FormulaC28H28F6N2O3
Molecular Weight554.53 g/mol
Exact Mass554.20
IUPAC Namemethyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cc(N)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC
InChIInChI=1S/C28H28F6N2O3/c1-16(2)18-5-8-25(38-3)24(12-18)23-7-6-20(27(29,30)31)11-19(23)15-36(26(37)39-4)14-17-9-21(28(32,33)34)13-22(35)10-17/h5-13,16H,14-15,35H2,1-4H3
InChIKeyGEVMLVWUWXINQG-UHFFFAOYSA-N
XLogP7.87
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.53
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 11699642) is methyl N-[[3-amino-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-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is COC(=O)N(Cc1cc(N)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-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is GEVMLVWUWXINQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6N2O3/c1-16(2)18-5-8-25(38-3)24(12-18)23-7-6-20(27(29,30)31)11-19(23)15-36(26(37)39-4)14-17-9-21(28(32,33)34)13-22(35)10-17/h5-13,16H,14-15,35H2,1-4H3.
What are the key properties of methyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
methyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 554.53 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 11699642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).