2-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoic acid

C27H22F2N2O3 — CID 148691321

IUPAC2-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoic acid
SMILESO=C(O)c1ccccc1CCCNC(=O)c1cccc(F)c1C1=NCC(c2ccc(F)cc2)=C1
InChIInChI=1S/C27H22F2N2O3/c28-20-12-10-17(11-13-20)19-15-24(31-16-19)25-22(8-3-9-23(25)29)26(32)30-14-4-6-18-5-1-2-7-21(18)27(33)34/h1-3,5,7-13,15H,4,6,14,16H2,(H,30,32)(H,33,34)
InChIKeyNTNLUOULMGQHMP-UHFFFAOYSA-N
MW460.48 g/mol
LogP4.91
Rot. Bonds8

About 2-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoic acid

2-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoic acid (PubChem CID 148691321) has the molecular formula C27H22F2N2O3 and a molecular weight of 460.48 g/mol. Its IUPAC name is 2-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoic acid
PubChem CID148691321
Molecular FormulaC27H22F2N2O3
Molecular Weight460.48 g/mol
Exact Mass460.16
IUPAC Name2-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoic acid
SMILESO=C(O)c1ccccc1CCCNC(=O)c1cccc(F)c1C1=NCC(c2ccc(F)cc2)=C1
InChIInChI=1S/C27H22F2N2O3/c28-20-12-10-17(11-13-20)19-15-24(31-16-19)25-22(8-3-9-23(25)29)26(32)30-14-4-6-18-5-1-2-7-21(18)27(33)34/h1-3,5,7-13,15H,4,6,14,16H2,(H,30,32)(H,33,34)
InChIKeyNTNLUOULMGQHMP-UHFFFAOYSA-N
XLogP4.91
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 54.91
H-Bond Donors ≤ 52
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 2-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoic acid?
The IUPAC name of 2-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoic acid (CID 148691321) is 2-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoic acid.
What is the SMILES notation for 2-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoic acid?
The canonical SMILES for 2-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoic acid is O=C(O)c1ccccc1CCCNC(=O)c1cccc(F)c1C1=NCC(c2ccc(F)cc2)=C1.
What is the InChIKey of 2-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoic acid?
The InChIKey is NTNLUOULMGQHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O3/c28-20-12-10-17(11-13-20)19-15-24(31-16-19)25-22(8-3-9-23(25)29)26(32)30-14-4-6-18-5-1-2-7-21(18)27(33)34/h1-3,5,7-13,15H,4,6,14,16H2,(H,30,32)(H,33,34).
What are the key properties of 2-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoic acid?
2-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoic acid has a molecular weight of 460.48 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoic acid is sourced from PubChem (CID 148691321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).