5-(2-aminoethoxymethyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide

C22H25F2N3O2 — CID 10250450

IUPAC5-(2-aminoethoxymethyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C)C(=O)N1CC(c2cc(F)ccc2F)=CC1(COCCN)c1ccccc1
InChIInChI=1S/C22H25F2N3O2/c1-26(2)21(28)27-14-16(19-12-18(23)8-9-20(19)24)13-22(27,15-29-11-10-25)17-6-4-3-5-7-17/h3-9,12-13H,10-11,14-15,25H2,1-2H3
InChIKeyLPCOTUARCAWZMD-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.22
Rot. Bonds6

About 5-(2-aminoethoxymethyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide

5-(2-aminoethoxymethyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 10250450) has the molecular formula C22H25F2N3O2 and a molecular weight of 401.46 g/mol. Its IUPAC name is 5-(2-aminoethoxymethyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name5-(2-aminoethoxymethyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
PubChem CID10250450
Molecular FormulaC22H25F2N3O2
Molecular Weight401.46 g/mol
Exact Mass401.19
IUPAC Name5-(2-aminoethoxymethyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C)C(=O)N1CC(c2cc(F)ccc2F)=CC1(COCCN)c1ccccc1
InChIInChI=1S/C22H25F2N3O2/c1-26(2)21(28)27-14-16(19-12-18(23)8-9-20(19)24)13-22(27,15-29-11-10-25)17-6-4-3-5-7-17/h3-9,12-13H,10-11,14-15,25H2,1-2H3
InChIKeyLPCOTUARCAWZMD-UHFFFAOYSA-N
XLogP3.22
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethoxymethyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
The IUPAC name of 5-(2-aminoethoxymethyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide (CID 10250450) is 5-(2-aminoethoxymethyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for 5-(2-aminoethoxymethyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for 5-(2-aminoethoxymethyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide is CN(C)C(=O)N1CC(c2cc(F)ccc2F)=CC1(COCCN)c1ccccc1.
What is the InChIKey of 5-(2-aminoethoxymethyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
The InChIKey is LPCOTUARCAWZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O2/c1-26(2)21(28)27-14-16(19-12-18(23)8-9-20(19)24)13-22(27,15-29-11-10-25)17-6-4-3-5-7-17/h3-9,12-13H,10-11,14-15,25H2,1-2H3.
What are the key properties of 5-(2-aminoethoxymethyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
5-(2-aminoethoxymethyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethoxymethyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 10250450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).