ethyl 1-benzyl-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4,5-dimethylpyrrole-3-carboxylate

C25H22F6N2O3 — CID 2743843

IUPACethyl 1-benzyl-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(C)n(Cc2ccccc2)c1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H22F6N2O3/c1-4-36-23(35)20-14(2)15(3)33(13-16-8-6-5-7-9-16)21(20)32-22(34)17-10-18(24(26,27)28)12-19(11-17)25(29,30)31/h5-12H,4,13H2,1-3H3,(H,32,34)
InChIKeyKQBURBCIDAEBMS-UHFFFAOYSA-N
MW512.45 g/mol
LogP6.62
Rot. Bonds6

About ethyl 1-benzyl-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4,5-dimethylpyrrole-3-carboxylate

ethyl 1-benzyl-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4,5-dimethylpyrrole-3-carboxylate (PubChem CID 2743843) has the molecular formula C25H22F6N2O3 and a molecular weight of 512.45 g/mol. Its IUPAC name is ethyl 1-benzyl-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4,5-dimethylpyrrole-3-carboxylate
PubChem CID2743843
Molecular FormulaC25H22F6N2O3
Molecular Weight512.45 g/mol
Exact Mass512.15
IUPAC Nameethyl 1-benzyl-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(C)n(Cc2ccccc2)c1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H22F6N2O3/c1-4-36-23(35)20-14(2)15(3)33(13-16-8-6-5-7-9-16)21(20)32-22(34)17-10-18(24(26,27)28)12-19(11-17)25(29,30)31/h5-12H,4,13H2,1-3H3,(H,32,34)
InChIKeyKQBURBCIDAEBMS-UHFFFAOYSA-N
XLogP6.62
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.45
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4,5-dimethylpyrrole-3-carboxylate (CID 2743843) is ethyl 1-benzyl-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(C)c(C)n(Cc2ccccc2)c1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 1-benzyl-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4,5-dimethylpyrrole-3-carboxylate?
The InChIKey is KQBURBCIDAEBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N2O3/c1-4-36-23(35)20-14(2)15(3)33(13-16-8-6-5-7-9-16)21(20)32-22(34)17-10-18(24(26,27)28)12-19(11-17)25(29,30)31/h5-12H,4,13H2,1-3H3,(H,32,34).
What are the key properties of ethyl 1-benzyl-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4,5-dimethylpyrrole-3-carboxylate?
ethyl 1-benzyl-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4,5-dimethylpyrrole-3-carboxylate has a molecular weight of 512.45 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 2743843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).