1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one

C30H25Cl2N7O — CID 123852146

About 1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one

1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 123852146) has the molecular formula C30H25Cl2N7O and a molecular weight of 570.48 g/mol. Its IUPAC name is 1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one
• PubChem CID: 123852146
• Molecular Formula: C30H25Cl2N7O
• Molecular Weight: 570.48 g/mol
• Exact Mass: 569.15
• IUPAC Name: 1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one
• SMILES: O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N1CCCC(c2ccccc2)C1c1ncc(-c2ccc(Cl)cc2)[nH]1
• InChI: InChI=1S/C30H25Cl2N7O/c31-23-11-8-21(9-12-23)26-18-33-30(35-26)29-25(20-5-2-1-3-6-20)7-4-16-38(29)28(40)15-10-22-17-24(32)13-14-27(22)39-19-34-36-37-39/h1-3,5-6,8-15,17-19,25,29H,4,7,16H2,(H,33,35)
• InChIKey: NFWNUDWSUFNCNU-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.48
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one?

The IUPAC name of 1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one (CID 123852146) is 1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one?

The canonical SMILES for 1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one is O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N1CCCC(c2ccccc2)C1c1ncc(-c2ccc(Cl)cc2)[nH]1.

What is the InChIKey of 1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one?

The InChIKey is NFWNUDWSUFNCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N7O/c31-23-11-8-21(9-12-23)26-18-33-30(35-26)29-25(20-5-2-1-3-6-20)7-4-16-38(29)28(40)15-10-22-17-24(32)13-14-27(22)39-19-34-36-37-39/h1-3,5-6,8-15,17-19,25,29H,4,7,16H2,(H,33,35).

What are the key properties of 1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one?

1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 570.48 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 123852146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).