2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methyl-5-pyridin-4-ylpyridine

C31H29ClFN3O2 — CID 176769145

About 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methyl-5-pyridin-4-ylpyridine

2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methyl-5-pyridin-4-ylpyridine (PubChem CID 176769145) has the molecular formula C31H29ClFN3O2 and a molecular weight of 530.04 g/mol. Its IUPAC name is 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methyl-5-pyridin-4-ylpyridine.

Molecular Properties

• Compound Name: 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methyl-5-pyridin-4-ylpyridine
• PubChem CID: 176769145
• Molecular Formula: C31H29ClFN3O2
• Molecular Weight: 530.04 g/mol
• Exact Mass: 529.19
• IUPAC Name: 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methyl-5-pyridin-4-ylpyridine
• SMILES: Cc1cc(-c2ccncc2)cnc1CN1CCC(c2cccc3c2O[C@@](C)(c2ccc(Cl)cc2F)O3)CC1
• InChI: InChI=1S/C31H29ClFN3O2/c1-20-16-23(21-8-12-34-13-9-21)18-35-28(20)19-36-14-10-22(11-15-36)25-4-3-5-29-30(25)38-31(2,37-29)26-7-6-24(32)17-27(26)33/h3-9,12-13,16-18,22H,10-11,14-15,19H2,1-2H3/t31-/m0/s1
• InChIKey: IOZWTFCTUJKBIE-HKBQPEDESA-N
• XLogP: 7.27
• TPSA: 47.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.04
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methyl-5-pyridin-4-ylpyridine?

The IUPAC name of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methyl-5-pyridin-4-ylpyridine (CID 176769145) is 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methyl-5-pyridin-4-ylpyridine.

What is the SMILES notation for 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methyl-5-pyridin-4-ylpyridine?

The canonical SMILES for 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methyl-5-pyridin-4-ylpyridine is Cc1cc(-c2ccncc2)cnc1CN1CCC(c2cccc3c2O[C@@](C)(c2ccc(Cl)cc2F)O3)CC1.

What is the InChIKey of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methyl-5-pyridin-4-ylpyridine?

The InChIKey is IOZWTFCTUJKBIE-HKBQPEDESA-N. The full InChI is InChI=1S/C31H29ClFN3O2/c1-20-16-23(21-8-12-34-13-9-21)18-35-28(20)19-36-14-10-22(11-15-36)25-4-3-5-29-30(25)38-31(2,37-29)26-7-6-24(32)17-27(26)33/h3-9,12-13,16-18,22H,10-11,14-15,19H2,1-2H3/t31-/m0/s1.

What are the key properties of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methyl-5-pyridin-4-ylpyridine?

2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methyl-5-pyridin-4-ylpyridine has a molecular weight of 530.04 g/mol, XLogP of 7.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methyl-5-pyridin-4-ylpyridine is sourced from PubChem (CID 176769145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).