ethyl 4-[butyl-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate

C27H29F3N2O3 — CID 67411597

IUPACethyl 4-[butyl-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate
SMILESCCCCN(C(=O)c1cc(C)n(-c2ccccc2C(F)(F)F)c1C)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C27H29F3N2O3/c1-5-7-16-31(21-14-12-20(13-15-21)26(34)35-6-2)25(33)22-17-18(3)32(19(22)4)24-11-9-8-10-23(24)27(28,29)30/h8-15,17H,5-7,16H2,1-4H3
InChIKeyLLDGVNHIXSBBMF-UHFFFAOYSA-N
MW486.53 g/mol
LogP6.74
Rot. Bonds8

About ethyl 4-[butyl-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate

ethyl 4-[butyl-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate (PubChem CID 67411597) has the molecular formula C27H29F3N2O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is ethyl 4-[butyl-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[butyl-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate
PubChem CID67411597
Molecular FormulaC27H29F3N2O3
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC Nameethyl 4-[butyl-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate
SMILESCCCCN(C(=O)c1cc(C)n(-c2ccccc2C(F)(F)F)c1C)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C27H29F3N2O3/c1-5-7-16-31(21-14-12-20(13-15-21)26(34)35-6-2)25(33)22-17-18(3)32(19(22)4)24-11-9-8-10-23(24)27(28,29)30/h8-15,17H,5-7,16H2,1-4H3
InChIKeyLLDGVNHIXSBBMF-UHFFFAOYSA-N
XLogP6.74
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[butyl-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[butyl-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate (CID 67411597) is ethyl 4-[butyl-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[butyl-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[butyl-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate is CCCCN(C(=O)c1cc(C)n(-c2ccccc2C(F)(F)F)c1C)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[butyl-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate?
The InChIKey is LLDGVNHIXSBBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O3/c1-5-7-16-31(21-14-12-20(13-15-21)26(34)35-6-2)25(33)22-17-18(3)32(19(22)4)24-11-9-8-10-23(24)27(28,29)30/h8-15,17H,5-7,16H2,1-4H3.
What are the key properties of ethyl 4-[butyl-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate?
ethyl 4-[butyl-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate has a molecular weight of 486.53 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[butyl-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate is sourced from PubChem (CID 67411597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).