methyl 5-[[2-(3,4-dimethoxyphenyl)pyrrole-2-carbonyl]amino]-2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]benzoate

C35H29F3N2O6 — CID 91185554

IUPACmethyl 5-[[2-(3,4-dimethoxyphenyl)pyrrole-2-carbonyl]amino]-2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2(c3ccc(OC)c(OC)c3)C=CC=N2)ccc1OC(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C35H29F3N2O6/c1-43-29-15-13-24(20-30(29)44-2)34(17-8-18-39-34)33(42)40-26-14-16-28(27(21-26)32(41)45-3)46-31(22-9-5-4-6-10-22)23-11-7-12-25(19-23)35(36,37)38/h4-21,31H,1-3H3,(H,40,42)
InChIKeyXTEDZAFTGZLAIW-UHFFFAOYSA-N
MW630.62 g/mol
LogP7.15
Rot. Bonds10

About methyl 5-[[2-(3,4-dimethoxyphenyl)pyrrole-2-carbonyl]amino]-2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]benzoate

methyl 5-[[2-(3,4-dimethoxyphenyl)pyrrole-2-carbonyl]amino]-2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]benzoate (PubChem CID 91185554) has the molecular formula C35H29F3N2O6 and a molecular weight of 630.62 g/mol. Its IUPAC name is methyl 5-[[2-(3,4-dimethoxyphenyl)pyrrole-2-carbonyl]amino]-2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-[[2-(3,4-dimethoxyphenyl)pyrrole-2-carbonyl]amino]-2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]benzoate
PubChem CID91185554
Molecular FormulaC35H29F3N2O6
Molecular Weight630.62 g/mol
Exact Mass630.20
IUPAC Namemethyl 5-[[2-(3,4-dimethoxyphenyl)pyrrole-2-carbonyl]amino]-2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2(c3ccc(OC)c(OC)c3)C=CC=N2)ccc1OC(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C35H29F3N2O6/c1-43-29-15-13-24(20-30(29)44-2)34(17-8-18-39-34)33(42)40-26-14-16-28(27(21-26)32(41)45-3)46-31(22-9-5-4-6-10-22)23-11-7-12-25(19-23)35(36,37)38/h4-21,31H,1-3H3,(H,40,42)
InChIKeyXTEDZAFTGZLAIW-UHFFFAOYSA-N
XLogP7.15
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.62
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(3,4-dimethoxyphenyl)pyrrole-2-carbonyl]amino]-2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]benzoate?
The IUPAC name of methyl 5-[[2-(3,4-dimethoxyphenyl)pyrrole-2-carbonyl]amino]-2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]benzoate (CID 91185554) is methyl 5-[[2-(3,4-dimethoxyphenyl)pyrrole-2-carbonyl]amino]-2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]benzoate.
What is the SMILES notation for methyl 5-[[2-(3,4-dimethoxyphenyl)pyrrole-2-carbonyl]amino]-2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]benzoate?
The canonical SMILES for methyl 5-[[2-(3,4-dimethoxyphenyl)pyrrole-2-carbonyl]amino]-2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]benzoate is COC(=O)c1cc(NC(=O)C2(c3ccc(OC)c(OC)c3)C=CC=N2)ccc1OC(c1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 5-[[2-(3,4-dimethoxyphenyl)pyrrole-2-carbonyl]amino]-2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]benzoate?
The InChIKey is XTEDZAFTGZLAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N2O6/c1-43-29-15-13-24(20-30(29)44-2)34(17-8-18-39-34)33(42)40-26-14-16-28(27(21-26)32(41)45-3)46-31(22-9-5-4-6-10-22)23-11-7-12-25(19-23)35(36,37)38/h4-21,31H,1-3H3,(H,40,42).
What are the key properties of methyl 5-[[2-(3,4-dimethoxyphenyl)pyrrole-2-carbonyl]amino]-2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]benzoate?
methyl 5-[[2-(3,4-dimethoxyphenyl)pyrrole-2-carbonyl]amino]-2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]benzoate has a molecular weight of 630.62 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(3,4-dimethoxyphenyl)pyrrole-2-carbonyl]amino]-2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]benzoate is sourced from PubChem (CID 91185554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).