(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine

C22H20ClF2N3O2 — CID 28738720

About (3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine

(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine (PubChem CID 28738720) has the molecular formula C22H20ClF2N3O2 and a molecular weight of 431.87 g/mol. Its IUPAC name is (3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine.

Molecular Properties

• Compound Name: (3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine
• PubChem CID: 28738720
• Molecular Formula: C22H20ClF2N3O2
• Molecular Weight: 431.87 g/mol
• Exact Mass: 431.12
• IUPAC Name: (3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine
• SMILES: Fc1cccc(F)c1-c1cn[nH]c1[C@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1
• InChI: InChI=1S/C22H20ClF2N3O2/c23-16-8-20-19(29-12-30-20)7-14(16)11-28-6-2-3-13(10-28)22-15(9-26-27-22)21-17(24)4-1-5-18(21)25/h1,4-5,7-9,13H,2-3,6,10-12H2,(H,26,27)/t13-/m0/s1
• InChIKey: GRZJBKIQVYSHKH-ZDUSSCGKSA-N
• XLogP: 5.12
• TPSA: 50.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.87
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine?

The IUPAC name of (3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine (CID 28738720) is (3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine.

What is the SMILES notation for (3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine?

The canonical SMILES for (3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine is Fc1cccc(F)c1-c1cn[nH]c1[C@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1.

What is the InChIKey of (3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine?

The InChIKey is GRZJBKIQVYSHKH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20ClF2N3O2/c23-16-8-20-19(29-12-30-20)7-14(16)11-28-6-2-3-13(10-28)22-15(9-26-27-22)21-17(24)4-1-5-18(21)25/h1,4-5,7-9,13H,2-3,6,10-12H2,(H,26,27)/t13-/m0/s1.

What are the key properties of (3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine?

(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine has a molecular weight of 431.87 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine is sourced from PubChem (CID 28738720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).