N-[5-(2-amino-2-oxoethyl)-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide

C26H28F3N3O2 — CID 164549853

IUPACN-[5-(2-amino-2-oxoethyl)-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1c(CCCc2ccccc2)ccc1C(=O)Nc1cc(CC(N)=O)ccc1C(F)(F)F
InChIInChI=1S/C26H28F3N3O2/c1-17(2)32-20(10-6-9-18-7-4-3-5-8-18)12-14-23(32)25(34)31-22-15-19(16-24(30)33)11-13-21(22)26(27,28)29/h3-5,7-8,11-15,17H,6,9-10,16H2,1-2H3,(H2,30,33)(H,31,34)
InChIKeyVSZAVKDKZLJFEY-UHFFFAOYSA-N
MW471.52 g/mol
LogP5.54
Rot. Bonds9

About N-[5-(2-amino-2-oxoethyl)-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide

N-[5-(2-amino-2-oxoethyl)-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 164549853) has the molecular formula C26H28F3N3O2 and a molecular weight of 471.52 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID164549853
Molecular FormulaC26H28F3N3O2
Molecular Weight471.52 g/mol
Exact Mass471.21
IUPAC NameN-[5-(2-amino-2-oxoethyl)-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1c(CCCc2ccccc2)ccc1C(=O)Nc1cc(CC(N)=O)ccc1C(F)(F)F
InChIInChI=1S/C26H28F3N3O2/c1-17(2)32-20(10-6-9-18-7-4-3-5-8-18)12-14-23(32)25(34)31-22-15-19(16-24(30)33)11-13-21(22)26(27,28)29/h3-5,7-8,11-15,17H,6,9-10,16H2,1-2H3,(H2,30,33)(H,31,34)
InChIKeyVSZAVKDKZLJFEY-UHFFFAOYSA-N
XLogP5.54
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-2-oxoethyl)-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide (CID 164549853) is N-[5-(2-amino-2-oxoethyl)-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1c(CCCc2ccccc2)ccc1C(=O)Nc1cc(CC(N)=O)ccc1C(F)(F)F.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is VSZAVKDKZLJFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O2/c1-17(2)32-20(10-6-9-18-7-4-3-5-8-18)12-14-23(32)25(34)31-22-15-19(16-24(30)33)11-13-21(22)26(27,28)29/h3-5,7-8,11-15,17H,6,9-10,16H2,1-2H3,(H2,30,33)(H,31,34).
What are the key properties of N-[5-(2-amino-2-oxoethyl)-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide?
N-[5-(2-amino-2-oxoethyl)-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 471.52 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-2-oxoethyl)-2-(trifluoromethyl)phenyl]-5-(3-phenylpropyl)-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 164549853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).