4-[[4-[1-(4-fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid

C33H33FN4O3 — CID 76524809

IUPAC4-[[4-[1-(4-fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(c3c(C(=O)N4CCC(c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C33H33FN4O3/c34-28-10-12-29(13-11-28)38-31(25-14-17-36(18-15-25)21-23-6-8-26(9-7-23)33(40)41)30(20-35-38)32(39)37-19-16-27(22-37)24-4-2-1-3-5-24/h1-13,20,25,27H,14-19,21-22H2,(H,40,41)
InChIKeyCVRGLGHDZGMQAJ-UHFFFAOYSA-N
MW552.65 g/mol
LogP5.72
Rot. Bonds7

About 4-[[4-[1-(4-fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid

4-[[4-[1-(4-fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 76524809) has the molecular formula C33H33FN4O3 and a molecular weight of 552.65 g/mol. Its IUPAC name is 4-[[4-[1-(4-fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[1-(4-fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID76524809
Molecular FormulaC33H33FN4O3
Molecular Weight552.65 g/mol
Exact Mass552.25
IUPAC Name4-[[4-[1-(4-fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(c3c(C(=O)N4CCC(c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C33H33FN4O3/c34-28-10-12-29(13-11-28)38-31(25-14-17-36(18-15-25)21-23-6-8-26(9-7-23)33(40)41)30(20-35-38)32(39)37-19-16-27(22-37)24-4-2-1-3-5-24/h1-13,20,25,27H,14-19,21-22H2,(H,40,41)
InChIKeyCVRGLGHDZGMQAJ-UHFFFAOYSA-N
XLogP5.72
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[1-(4-fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic 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 4-[[4-[1-(4-fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[1-(4-fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid (CID 76524809) is 4-[[4-[1-(4-fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[1-(4-fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[1-(4-fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(c3c(C(=O)N4CCC(c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-[1-(4-fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is CVRGLGHDZGMQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O3/c34-28-10-12-29(13-11-28)38-31(25-14-17-36(18-15-25)21-23-6-8-26(9-7-23)33(40)41)30(20-35-38)32(39)37-19-16-27(22-37)24-4-2-1-3-5-24/h1-13,20,25,27H,14-19,21-22H2,(H,40,41).
What are the key properties of 4-[[4-[1-(4-fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[1-(4-fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 552.65 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(4-fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 76524809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).