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

C33H30ClF2N6O+ — CID 140807211

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]-2,2-difluoroethanone

1-[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2,2-difluoroethanone (PubChem CID 140807211) has the molecular formula C33H30ClF2N6O+ and a molecular weight of 600.09 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]-2,2-difluoroethanone.

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]-2,2-difluoroethanone
• PubChem CID: 140807211
• Molecular Formula: C33H30ClF2N6O+
• Molecular Weight: 600.09 g/mol
• Exact Mass: 599.21
• 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]-2,2-difluoroethanone
• SMILES: O=C(C(F)F)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-[n+]4cnn[nH]4)cn3)c2)CC1
• InChI: InChI=1S/C33H29ClF2N6O/c34-27-10-12-31(42-21-38-39-40-42)29(19-27)26-9-11-30(37-20-26)28(17-22-5-2-1-3-6-22)25-8-4-7-24(18-25)23-13-15-41(16-14-23)33(43)32(35)36/h1-12,18-21,23,28,32H,13-17H2/p+1/t28-/m0/s1
• InChIKey: JAYFHKUDAMZMCZ-NDEPHWFRSA-O
• XLogP: 6.14
• TPSA: 78.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.09
LogP ≤ 5	6.14
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]-2,2-difluoroethanone?

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]-2,2-difluoroethanone (CID 140807211) 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]-2,2-difluoroethanone.

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]-2,2-difluoroethanone?

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]-2,2-difluoroethanone is O=C(C(F)F)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]-2,2-difluoroethanone?

The InChIKey is JAYFHKUDAMZMCZ-NDEPHWFRSA-O. The full InChI is InChI=1S/C33H29ClF2N6O/c34-27-10-12-31(42-21-38-39-40-42)29(19-27)26-9-11-30(37-20-26)28(17-22-5-2-1-3-6-22)25-8-4-7-24(18-25)23-13-15-41(16-14-23)33(43)32(35)36/h1-12,18-21,23,28,32H,13-17H2/p+1/t28-/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]-2,2-difluoroethanone?

1-[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-2,2-difluoroethanone has a molecular weight of 600.09 g/mol, XLogP of 6.14, 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]-2,2-difluoroethanone is sourced from PubChem (CID 140807211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).