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

C34H35FN4O3 — CID 57405081

IUPAC4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
SMILESCC1(c2ccccc2)CCN(C(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(Cc3ccc(C(=O)O)cc3)CC2)C1
InChIInChI=1S/C34H35FN4O3/c1-34(27-5-3-2-4-6-27)17-20-38(23-34)32(40)30-21-36-39(29-13-11-28(35)12-14-29)31(30)25-15-18-37(19-16-25)22-24-7-9-26(10-8-24)33(41)42/h2-14,21,25H,15-20,22-23H2,1H3,(H,41,42)
InChIKeyMCRPSAQJYSOZJT-UHFFFAOYSA-N
MW566.68 g/mol
LogP5.89
Rot. Bonds7

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

4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 57405081) has the molecular formula C34H35FN4O3 and a molecular weight of 566.68 g/mol. Its IUPAC name is 4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID57405081
Molecular FormulaC34H35FN4O3
Molecular Weight566.68 g/mol
Exact Mass566.27
IUPAC Name4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
SMILESCC1(c2ccccc2)CCN(C(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(Cc3ccc(C(=O)O)cc3)CC2)C1
InChIInChI=1S/C34H35FN4O3/c1-34(27-5-3-2-4-6-27)17-20-38(23-34)32(40)30-21-36-39(29-13-11-28(35)12-14-29)31(30)25-15-18-37(19-16-25)22-24-7-9-26(10-8-24)33(41)42/h2-14,21,25H,15-20,22-23H2,1H3,(H,41,42)
InChIKeyMCRPSAQJYSOZJT-UHFFFAOYSA-N
XLogP5.89
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid (CID 57405081) is 4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-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-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid is CC1(c2ccccc2)CCN(C(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(Cc3ccc(C(=O)O)cc3)CC2)C1.
What is the InChIKey of 4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is MCRPSAQJYSOZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O3/c1-34(27-5-3-2-4-6-27)17-20-38(23-34)32(40)30-21-36-39(29-13-11-28(35)12-14-29)31(30)25-15-18-37(19-16-25)22-24-7-9-26(10-8-24)33(41)42/h2-14,21,25H,15-20,22-23H2,1H3,(H,41,42).
What are the key properties of 4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[1-(4-fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 566.68 g/mol, XLogP of 5.89, 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-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 57405081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).