methyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methyl-2H-pyrrol-3-yl)-4-(trifluoromethyl)benzoate

C35H29ClF6N4O6 — CID 158833164

IUPACmethyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methyl-2H-pyrrol-3-yl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2cccn2C)c(C(F)(F)F)cc1N.COC(=O)c1cc(C2=CC=NC2C)c(C(F)(F)F)cc1NC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF3N2O4.C14H13F3N2O2/c1-11-14(7-8-26-11)15-9-16(19(28)30-2)18(10-17(15)21(23,24)25)27-20(29)31-13-5-3-12(22)4-6-13;1-19-5-3-4-12(19)8-6-9(13(20)21-2)11(18)7-10(8)14(15,16)17/h3-11H,1-2H3,(H,27,29);3-7H,18H2,1-2H3
InChIKeyIXHMBMZSEDDJPV-UHFFFAOYSA-N
MW751.08 g/mol
LogP8.69
Rot. Bonds6

About methyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methyl-2H-pyrrol-3-yl)-4-(trifluoromethyl)benzoate

methyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methyl-2H-pyrrol-3-yl)-4-(trifluoromethyl)benzoate (PubChem CID 158833164) has the molecular formula C35H29ClF6N4O6 and a molecular weight of 751.08 g/mol. Its IUPAC name is methyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methyl-2H-pyrrol-3-yl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methyl-2H-pyrrol-3-yl)-4-(trifluoromethyl)benzoate
PubChem CID158833164
Molecular FormulaC35H29ClF6N4O6
Molecular Weight751.08 g/mol
Exact Mass750.17
IUPAC Namemethyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methyl-2H-pyrrol-3-yl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2cccn2C)c(C(F)(F)F)cc1N.COC(=O)c1cc(C2=CC=NC2C)c(C(F)(F)F)cc1NC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF3N2O4.C14H13F3N2O2/c1-11-14(7-8-26-11)15-9-16(19(28)30-2)18(10-17(15)21(23,24)25)27-20(29)31-13-5-3-12(22)4-6-13;1-19-5-3-4-12(19)8-6-9(13(20)21-2)11(18)7-10(8)14(15,16)17/h3-11H,1-2H3,(H,27,29);3-7H,18H2,1-2H3
InChIKeyIXHMBMZSEDDJPV-UHFFFAOYSA-N
XLogP8.69
TPSA134.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.08
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methyl-2H-pyrrol-3-yl)-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methyl-2H-pyrrol-3-yl)-4-(trifluoromethyl)benzoate (CID 158833164) is methyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methyl-2H-pyrrol-3-yl)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methyl-2H-pyrrol-3-yl)-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methyl-2H-pyrrol-3-yl)-4-(trifluoromethyl)benzoate is COC(=O)c1cc(-c2cccn2C)c(C(F)(F)F)cc1N.COC(=O)c1cc(C2=CC=NC2C)c(C(F)(F)F)cc1NC(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methyl-2H-pyrrol-3-yl)-4-(trifluoromethyl)benzoate?
The InChIKey is IXHMBMZSEDDJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O4.C14H13F3N2O2/c1-11-14(7-8-26-11)15-9-16(19(28)30-2)18(10-17(15)21(23,24)25)27-20(29)31-13-5-3-12(22)4-6-13;1-19-5-3-4-12(19)8-6-9(13(20)21-2)11(18)7-10(8)14(15,16)17/h3-11H,1-2H3,(H,27,29);3-7H,18H2,1-2H3.
What are the key properties of methyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methyl-2H-pyrrol-3-yl)-4-(trifluoromethyl)benzoate?
methyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methyl-2H-pyrrol-3-yl)-4-(trifluoromethyl)benzoate has a molecular weight of 751.08 g/mol, XLogP of 8.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(2-methyl-2H-pyrrol-3-yl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 158833164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).