1-[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone

C33H31ClFN6O+ — CID 140807219

About 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone

1-[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone (PubChem CID 140807219) has the molecular formula C33H31ClFN6O+ and a molecular weight of 582.10 g/mol. Its IUPAC name is 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone
• PubChem CID: 140807219
• Molecular Formula: C33H31ClFN6O+
• Molecular Weight: 582.10 g/mol
• Exact Mass: 581.22
• IUPAC Name: 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone
• SMILES: O=C(CF)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-[n+]4cnn[nH]4)cn3)c2)CC1
• InChI: InChI=1S/C33H30ClFN6O/c34-28-10-12-32(41-22-37-38-39-41)30(19-28)27-9-11-31(36-21-27)29(17-23-5-2-1-3-6-23)26-8-4-7-25(18-26)24-13-15-40(16-14-24)33(42)20-35/h1-12,18-19,21-22,24,29H,13-17,20H2/p+1/t29-/m0/s1
• InChIKey: GCPPPUXXKSPSRQ-LJAQVGFWSA-O
• XLogP: 5.85
• TPSA: 78.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.10
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone?

The IUPAC name of 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone (CID 140807219) is 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone.

What is the SMILES notation for 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone?

The canonical SMILES for 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone is O=C(CF)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-[n+]4cnn[nH]4)cn3)c2)CC1.

What is the InChIKey of 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone?

The InChIKey is GCPPPUXXKSPSRQ-LJAQVGFWSA-O. The full InChI is InChI=1S/C33H30ClFN6O/c34-28-10-12-32(41-22-37-38-39-41)30(19-28)27-9-11-31(36-21-27)29(17-23-5-2-1-3-6-23)26-8-4-7-25(18-26)24-13-15-40(16-14-24)33(42)20-35/h1-12,18-19,21-22,24,29H,13-17,20H2/p+1/t29-/m0/s1.

What are the key properties of 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone?

1-[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone has a molecular weight of 582.10 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2-fluoroethanone is sourced from PubChem (CID 140807219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).