5-butyl-1-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide

C26H27F3N2O2 — CID 3677789

IUPAC5-butyl-1-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
SMILESCCCCc1c(-c2cccc(OC(F)(F)F)c2)c(C(N)=O)c(C)n1C1CCc2ccccc21
InChIInChI=1S/C26H27F3N2O2/c1-3-4-12-22-24(18-9-7-10-19(15-18)33-26(27,28)29)23(25(30)32)16(2)31(22)21-14-13-17-8-5-6-11-20(17)21/h5-11,15,21H,3-4,12-14H2,1-2H3,(H2,30,32)
InChIKeyIDXVGJVRUHZLIF-UHFFFAOYSA-N
MW456.51 g/mol
LogP6.34
Rot. Bonds7

About 5-butyl-1-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide

5-butyl-1-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide (PubChem CID 3677789) has the molecular formula C26H27F3N2O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is 5-butyl-1-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-butyl-1-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
PubChem CID3677789
Molecular FormulaC26H27F3N2O2
Molecular Weight456.51 g/mol
Exact Mass456.20
IUPAC Name5-butyl-1-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
SMILESCCCCc1c(-c2cccc(OC(F)(F)F)c2)c(C(N)=O)c(C)n1C1CCc2ccccc21
InChIInChI=1S/C26H27F3N2O2/c1-3-4-12-22-24(18-9-7-10-19(15-18)33-26(27,28)29)23(25(30)32)16(2)31(22)21-14-13-17-8-5-6-11-20(17)21/h5-11,15,21H,3-4,12-14H2,1-2H3,(H2,30,32)
InChIKeyIDXVGJVRUHZLIF-UHFFFAOYSA-N
XLogP6.34
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 5-butyl-1-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide (CID 3677789) is 5-butyl-1-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 5-butyl-1-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 5-butyl-1-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide is CCCCc1c(-c2cccc(OC(F)(F)F)c2)c(C(N)=O)c(C)n1C1CCc2ccccc21.
What is the InChIKey of 5-butyl-1-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
The InChIKey is IDXVGJVRUHZLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O2/c1-3-4-12-22-24(18-9-7-10-19(15-18)33-26(27,28)29)23(25(30)32)16(2)31(22)21-14-13-17-8-5-6-11-20(17)21/h5-11,15,21H,3-4,12-14H2,1-2H3,(H2,30,32).
What are the key properties of 5-butyl-1-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
5-butyl-1-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide has a molecular weight of 456.51 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 3677789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).