2-[4-[[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carbonyl]-methylamino]piperidin-1-yl]acetic acid

C26H29F2N3O4 — CID 23614723

IUPAC2-[4-[[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carbonyl]-methylamino]piperidin-1-yl]acetic acid
SMILESCN(C(=O)N1CC(c2cc(F)ccc2F)=CC1(CO)c1ccccc1)C1CCN(CC(=O)O)CC1
InChIInChI=1S/C26H29F2N3O4/c1-29(21-9-11-30(12-10-21)16-24(33)34)25(35)31-15-18(22-13-20(27)7-8-23(22)28)14-26(31,17-32)19-5-3-2-4-6-19/h2-8,13-14,21,32H,9-12,15-17H2,1H3,(H,33,34)
InChIKeyUDIRSPBFFDUCAL-UHFFFAOYSA-N
MW485.53 g/mol
LogP3.15
Rot. Bonds6

About 2-[4-[[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carbonyl]-methylamino]piperidin-1-yl]acetic acid

2-[4-[[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carbonyl]-methylamino]piperidin-1-yl]acetic acid (PubChem CID 23614723) has the molecular formula C26H29F2N3O4 and a molecular weight of 485.53 g/mol. Its IUPAC name is 2-[4-[[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carbonyl]-methylamino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carbonyl]-methylamino]piperidin-1-yl]acetic acid
PubChem CID23614723
Molecular FormulaC26H29F2N3O4
Molecular Weight485.53 g/mol
Exact Mass485.21
IUPAC Name2-[4-[[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carbonyl]-methylamino]piperidin-1-yl]acetic acid
SMILESCN(C(=O)N1CC(c2cc(F)ccc2F)=CC1(CO)c1ccccc1)C1CCN(CC(=O)O)CC1
InChIInChI=1S/C26H29F2N3O4/c1-29(21-9-11-30(12-10-21)16-24(33)34)25(35)31-15-18(22-13-20(27)7-8-23(22)28)14-26(31,17-32)19-5-3-2-4-6-19/h2-8,13-14,21,32H,9-12,15-17H2,1H3,(H,33,34)
InChIKeyUDIRSPBFFDUCAL-UHFFFAOYSA-N
XLogP3.15
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carbonyl]-methylamino]piperidin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carbonyl]-methylamino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carbonyl]-methylamino]piperidin-1-yl]acetic acid (CID 23614723) is 2-[4-[[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carbonyl]-methylamino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carbonyl]-methylamino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carbonyl]-methylamino]piperidin-1-yl]acetic acid is CN(C(=O)N1CC(c2cc(F)ccc2F)=CC1(CO)c1ccccc1)C1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carbonyl]-methylamino]piperidin-1-yl]acetic acid?
The InChIKey is UDIRSPBFFDUCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O4/c1-29(21-9-11-30(12-10-21)16-24(33)34)25(35)31-15-18(22-13-20(27)7-8-23(22)28)14-26(31,17-32)19-5-3-2-4-6-19/h2-8,13-14,21,32H,9-12,15-17H2,1H3,(H,33,34).
What are the key properties of 2-[4-[[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carbonyl]-methylamino]piperidin-1-yl]acetic acid?
2-[4-[[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carbonyl]-methylamino]piperidin-1-yl]acetic acid has a molecular weight of 485.53 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-2H-pyrrole-1-carbonyl]-methylamino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 23614723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).