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

C20H14F3N3O2 — CID 168547100

IUPACmethyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H14F3N3O2/c1-28-19(27)18-17(25)14(10-24)11-26(18)16-7-5-12(6-8-16)13-3-2-4-15(9-13)20(21,22)23/h2-9,11H,25H2,1H3
InChIKeyVGYGXYHXEAPOBE-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.40
Rot. Bonds3

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

methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate (PubChem CID 168547100) has the molecular formula C20H14F3N3O2 and a molecular weight of 385.35 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate
PubChem CID168547100
Molecular FormulaC20H14F3N3O2
Molecular Weight385.35 g/mol
Exact Mass385.10
IUPAC Namemethyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H14F3N3O2/c1-28-19(27)18-17(25)14(10-24)11-26(18)16-7-5-12(6-8-16)13-3-2-4-15(9-13)20(21,22)23/h2-9,11H,25H2,1H3
InChIKeyVGYGXYHXEAPOBE-UHFFFAOYSA-N
XLogP4.40
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-4-cyano-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547688
methyl 3-amino-4-cyano-1-[4-(3-propan-2-yloxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546834
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-4-cyano-1-[3-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546775
methyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547668
methyl 3-amino-4-cyano-1-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]pyrrole-2-carboxylate
CID 168550215
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168549997
methyl 3-amino-4-cyano-1-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168546865
methyl 3-amino-4-cyano-1-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyrrole-2-carboxylate
CID 168550351
methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511777

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate (CID 168547100) is methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate?
The InChIKey is VGYGXYHXEAPOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2/c1-28-19(27)18-17(25)14(10-24)11-26(18)16-7-5-12(6-8-16)13-3-2-4-15(9-13)20(21,22)23/h2-9,11H,25H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate has a molecular weight of 385.35 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168547100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).