5-[4-[(4-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]pyridine-2-carboxylic acid

C29H31FN2O2 — CID 148800033

About 5-[4-[(4-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]pyridine-2-carboxylic acid

5-[4-[(4-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 148800033) has the molecular formula C29H31FN2O2 and a molecular weight of 458.58 g/mol. Its IUPAC name is 5-[4-[(4-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[(4-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]pyridine-2-carboxylic acid
• PubChem CID: 148800033
• Molecular Formula: C29H31FN2O2
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.24
• IUPAC Name: 5-[4-[(4-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]pyridine-2-carboxylic acid
• SMILES: O=C(O)c1ccc(N2CCC(CC[C@@H]3CC3c3ccccc3)(Cc3ccc(F)cc3)CC2)cn1
• InChI: InChI=1S/C29H31FN2O2/c30-24-8-6-21(7-9-24)19-29(13-12-23-18-26(23)22-4-2-1-3-5-22)14-16-32(17-15-29)25-10-11-27(28(33)34)31-20-25/h1-11,20,23,26H,12-19H2,(H,33,34)/t23-,26?/m1/s1
• InChIKey: ONVOUFYXJJXYAP-GEPVFLLWSA-N
• XLogP: 6.33
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[4-[(4-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]pyridine-2-carboxylic acid (CID 148800033) is 5-[4-[(4-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[4-[(4-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[4-[(4-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]pyridine-2-carboxylic acid is O=C(O)c1ccc(N2CCC(CC[C@@H]3CC3c3ccccc3)(Cc3ccc(F)cc3)CC2)cn1.

What is the InChIKey of 5-[4-[(4-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]pyridine-2-carboxylic acid?

The InChIKey is ONVOUFYXJJXYAP-GEPVFLLWSA-N. The full InChI is InChI=1S/C29H31FN2O2/c30-24-8-6-21(7-9-24)19-29(13-12-23-18-26(23)22-4-2-1-3-5-22)14-16-32(17-15-29)25-10-11-27(28(33)34)31-20-25/h1-11,20,23,26H,12-19H2,(H,33,34)/t23-,26?/m1/s1.

What are the key properties of 5-[4-[(4-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]pyridine-2-carboxylic acid?

5-[4-[(4-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 458.58 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(4-fluorophenyl)methyl]-4-[2-[(1R)-2-phenylcyclopropyl]ethyl]piperidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 148800033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).