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

C28H30F6N2O3 — CID 122468862

About 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

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 (PubChem CID 122468862) has the molecular formula C28H30F6N2O3 and a molecular weight of 556.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 122468862
• Molecular Formula: C28H30F6N2O3
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.22
• IUPAC Name: 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
• SMILES: COC(=O)N(CC1=CC(N)CC(C(F)(F)F)=C1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC
• InChI: InChI=1S/C28H30F6N2O3/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/h5-12,16,22H,13-15,35H2,1-4H3
• InChIKey: HNOOSFWEKKMHPY-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)N(CC1=CC(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)cyclohexa-1,5-dien-1-yl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?

The InChIKey is HNOOSFWEKKMHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F6N2O3/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/h5-12,16,22H,13-15,35H2,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 556.55 g/mol, XLogP of 7.22, 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)cyclohexa-1,5-dien-1-yl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 122468862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).