methyl 3-amino-4-cyano-1-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]pyrrole-2-carboxylate

C23H20F3N3O5 — CID 168550215

IUPACmethyl 3-amino-4-cyano-1-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2cccc(C(F)(F)F)c2)c(C(OC)OC)c1
InChIInChI=1S/C23H20F3N3O5/c1-31-21(30)20-19(28)13(11-27)12-29(20)15-7-8-18(17(10-15)22(32-2)33-3)34-16-6-4-5-14(9-16)23(24,25)26/h4-10,12,22H,28H2,1-3H3
InChIKeySWTUCIMWOKEFJK-UHFFFAOYSA-N
MW475.42 g/mol
LogP4.82
Rot. Bonds7

About methyl 3-amino-4-cyano-1-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]pyrrole-2-carboxylate (PubChem CID 168550215) has the molecular formula C23H20F3N3O5 and a molecular weight of 475.42 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]pyrrole-2-carboxylate
PubChem CID168550215
Molecular FormulaC23H20F3N3O5
Molecular Weight475.42 g/mol
Exact Mass475.14
IUPAC Namemethyl 3-amino-4-cyano-1-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2cccc(C(F)(F)F)c2)c(C(OC)OC)c1
InChIInChI=1S/C23H20F3N3O5/c1-31-21(30)20-19(28)13(11-27)12-29(20)15-7-8-18(17(10-15)22(32-2)33-3)34-16-6-4-5-14(9-16)23(24,25)26/h4-10,12,22H,28H2,1-3H3
InChIKeySWTUCIMWOKEFJK-UHFFFAOYSA-N
XLogP4.82
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547100
methyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547504
methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate
CID 168549781
methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate
CID 168546300
methyl 3-amino-4-cyano-1-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168549731
methyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547279
methyl 3-amino-4-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168548447
methyl 3-amino-1-[4-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511789
methyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168549997
methyl 3-amino-4-cyano-1-[3-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168549671
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]pyrrole-2-carboxylate (CID 168550215) is methyl 3-amino-4-cyano-1-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2cccc(C(F)(F)F)c2)c(C(OC)OC)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]pyrrole-2-carboxylate?
The InChIKey is SWTUCIMWOKEFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O5/c1-31-21(30)20-19(28)13(11-27)12-29(20)15-7-8-18(17(10-15)22(32-2)33-3)34-16-6-4-5-14(9-16)23(24,25)26/h4-10,12,22H,28H2,1-3H3.
What are the key properties of methyl 3-amino-4-cyano-1-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]pyrrole-2-carboxylate has a molecular weight of 475.42 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168550215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).