ethyl 5-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C28H33F3N2O4 — CID 169046253

IUPACethyl 5-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(c2[nH]c(C)c(C(=O)OCC(F)(F)F)c2C)c2c(C)cc(C)cc2C)c1C
InChIInChI=1S/C28H33F3N2O4/c1-9-36-26(34)21-16(5)24(32-18(21)7)23(20-14(3)10-13(2)11-15(20)4)25-17(6)22(19(8)33-25)27(35)37-12-28(29,30)31/h10-11,23,32-33H,9,12H2,1-8H3
InChIKeyBTPBKDSGIBQZQK-UHFFFAOYSA-N
MW518.58 g/mol
LogP6.58
Rot. Bonds7

About ethyl 5-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 169046253) has the molecular formula C28H33F3N2O4 and a molecular weight of 518.58 g/mol. Its IUPAC name is ethyl 5-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID169046253
Molecular FormulaC28H33F3N2O4
Molecular Weight518.58 g/mol
Exact Mass518.24
IUPAC Nameethyl 5-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(c2[nH]c(C)c(C(=O)OCC(F)(F)F)c2C)c2c(C)cc(C)cc2C)c1C
InChIInChI=1S/C28H33F3N2O4/c1-9-36-26(34)21-16(5)24(32-18(21)7)23(20-14(3)10-13(2)11-15(20)4)25-17(6)22(19(8)33-25)27(35)37-12-28(29,30)31/h10-11,23,32-33H,9,12H2,1-8H3
InChIKeyBTPBKDSGIBQZQK-UHFFFAOYSA-N
XLogP6.58
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 169046253) is ethyl 5-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(c2[nH]c(C)c(C(=O)OCC(F)(F)F)c2C)c2c(C)cc(C)cc2C)c1C.
What is the InChIKey of ethyl 5-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is BTPBKDSGIBQZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O4/c1-9-36-26(34)21-16(5)24(32-18(21)7)23(20-14(3)10-13(2)11-15(20)4)25-17(6)22(19(8)33-25)27(35)37-12-28(29,30)31/h10-11,23,32-33H,9,12H2,1-8H3.
What are the key properties of ethyl 5-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 518.58 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)-1H-pyrrol-2-yl]-(2,4,6-trimethylphenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 169046253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).