ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate

C26H28F3N3O3 — CID 53091763

IUPACethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccc(C)cc2)C(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C26H28F3N3O3/c1-5-35-24(33)23-17(3)22(18(4)30-23)15-32(14-19-11-9-16(2)10-12-19)25(34)31-21-8-6-7-20(13-21)26(27,28)29/h6-13,30H,5,14-15H2,1-4H3,(H,31,34)
InChIKeyXQIWVVPRJHNSRT-UHFFFAOYSA-N
MW487.52 g/mol
LogP6.37
Rot. Bonds7

About ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 53091763) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID53091763
Molecular FormulaC26H28F3N3O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Nameethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccc(C)cc2)C(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C26H28F3N3O3/c1-5-35-24(33)23-17(3)22(18(4)30-23)15-32(14-19-11-9-16(2)10-12-19)25(34)31-21-8-6-7-20(13-21)26(27,28)29/h6-13,30H,5,14-15H2,1-4H3,(H,31,34)
InChIKeyXQIWVVPRJHNSRT-UHFFFAOYSA-N
XLogP6.37
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[[(5-chloro-2-methylphenyl)carbamoyl-[(4-methylphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091752
ethyl 3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylate
CID 53059225
ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 53091552
ethyl 4-[[furan-2-ylmethyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091802
1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 3849975
ethyl 4-[[(4-methoxyphenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091797
ethyl 4-[[(4-methoxyphenyl)methyl-(2-methylpropylcarbamoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091801
ethyl 4-[[benzyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091623
ethyl 4-[[(4-methoxyphenyl)methyl-[3-(4-methoxyphenyl)propanoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091565
N-[(4-fluorophenyl)methyl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3563835
1-(2-aminoethyl)-1-propyl-3-[3-(trifluoromethyl)phenyl]urea
CID 61349730
ethyl 5-[[benzyl-[(3-bromophenyl)carbamoyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46295352

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate (CID 53091763) is ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(Cc2ccc(C)cc2)C(=O)Nc2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is XQIWVVPRJHNSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-5-35-24(33)23-17(3)22(18(4)30-23)15-32(14-19-11-9-16(2)10-12-19)25(34)31-21-8-6-7-20(13-21)26(27,28)29/h6-13,30H,5,14-15H2,1-4H3,(H,31,34).
What are the key properties of ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 487.52 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53091763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).