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

C35H29ClF6N4O6 — CID 159874369

IUPACmethyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2cccn2C)c(C(F)(F)F)cc1N.COC(=O)c1cc(-c2cccn2C)c(C(F)(F)F)cc1NC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF3N2O4.C14H13F3N2O2/c1-27-9-3-4-18(27)14-10-15(19(28)30-2)17(11-16(14)21(23,24)25)26-20(29)31-13-7-5-12(22)6-8-13;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,26,29);3-7H,18H2,1-2H3
InChIKeyNSSGSQIDMLLJGS-UHFFFAOYSA-N
MW751.08 g/mol
LogP8.84
Rot. Bonds6

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

methyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate (PubChem CID 159874369) 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-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate
PubChem CID159874369
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-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2cccn2C)c(C(F)(F)F)cc1N.COC(=O)c1cc(-c2cccn2C)c(C(F)(F)F)cc1NC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClF3N2O4.C14H13F3N2O2/c1-27-9-3-4-18(27)14-10-15(19(28)30-2)17(11-16(14)21(23,24)25)26-20(29)31-13-7-5-12(22)6-8-13;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,26,29);3-7H,18H2,1-2H3
InChIKeyNSSGSQIDMLLJGS-UHFFFAOYSA-N
XLogP8.84
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.08
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate with MolForge

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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-(1-methylpyrrol-2-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-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate (CID 159874369) is methyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-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-(1-methylpyrrol-2-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-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate is COC(=O)c1cc(-c2cccn2C)c(C(F)(F)F)cc1N.COC(=O)c1cc(-c2cccn2C)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-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate?
The InChIKey is NSSGSQIDMLLJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O4.C14H13F3N2O2/c1-27-9-3-4-18(27)14-10-15(19(28)30-2)17(11-16(14)21(23,24)25)26-20(29)31-13-7-5-12(22)6-8-13;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,26,29);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-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate?
methyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate has a molecular weight of 751.08 g/mol, XLogP of 8.84, 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-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 159874369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).