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

C31H28ClN7O2 — CID 123586620

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

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 123586620) has the molecular formula C31H28ClN7O2 and a molecular weight of 566.07 g/mol. Its IUPAC name is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 123586620
• Molecular Formula: C31H28ClN7O2
• Molecular Weight: 566.07 g/mol
• Exact Mass: 565.20
• IUPAC Name: 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one
• SMILES: COc1cccc(-c2cnc(C3C(c4ccccc4)CCCN3C(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]2)c1
• InChI: InChI=1S/C31H28ClN7O2/c1-41-25-10-5-9-22(18-25)27-19-33-31(35-27)30-26(21-7-3-2-4-8-21)11-6-16-38(30)29(40)15-12-23-17-24(32)13-14-28(23)39-20-34-36-37-39/h2-5,7-10,12-15,17-20,26,30H,6,11,16H2,1H3,(H,33,35)
• InChIKey: RXVZKDNMIGTRTP-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.07
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one (CID 123586620) is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one is COc1cccc(-c2cnc(C3C(c4ccccc4)CCCN3C(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)[nH]2)c1.

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

The InChIKey is RXVZKDNMIGTRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN7O2/c1-41-25-10-5-9-22(18-25)27-19-33-31(35-27)30-26(21-7-3-2-4-8-21)11-6-16-38(30)29(40)15-12-23-17-24(32)13-14-28(23)39-20-34-36-37-39/h2-5,7-10,12-15,17-20,26,30H,6,11,16H2,1H3,(H,33,35).

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

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 566.07 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123586620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).