N-(3-chlorophenyl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide

C25H25Cl2N7O3 — CID 140675240

About N-(3-chlorophenyl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide

N-(3-chlorophenyl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide (PubChem CID 140675240) has the molecular formula C25H25Cl2N7O3 and a molecular weight of 542.43 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide
• PubChem CID: 140675240
• Molecular Formula: C25H25Cl2N7O3
• Molecular Weight: 542.43 g/mol
• Exact Mass: 541.14
• IUPAC Name: N-(3-chlorophenyl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide
• SMILES: O=C(Nc1cccc(Cl)c1)C1CC(N2CCOCC2)CN1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1
• InChI: InChI=1S/C25H25Cl2N7O3/c26-18-2-1-3-20(13-18)29-25(36)23-14-21(32-8-10-37-11-9-32)15-33(23)24(35)7-4-17-12-19(27)5-6-22(17)34-16-28-30-31-34/h1-7,12-13,16,21,23H,8-11,14-15H2,(H,29,36)/b7-4+
• InChIKey: ZKNANUXAHRWZSG-QPJJXVBHSA-N
• XLogP: 2.92
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide?

The IUPAC name of N-(3-chlorophenyl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide (CID 140675240) is N-(3-chlorophenyl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-(3-chlorophenyl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide?

The canonical SMILES for N-(3-chlorophenyl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide is O=C(Nc1cccc(Cl)c1)C1CC(N2CCOCC2)CN1C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1.

What is the InChIKey of N-(3-chlorophenyl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide?

The InChIKey is ZKNANUXAHRWZSG-QPJJXVBHSA-N. The full InChI is InChI=1S/C25H25Cl2N7O3/c26-18-2-1-3-20(13-18)29-25(36)23-14-21(32-8-10-37-11-9-32)15-33(23)24(35)7-4-17-12-19(27)5-6-22(17)34-16-28-30-31-34/h1-7,12-13,16,21,23H,8-11,14-15H2,(H,29,36)/b7-4+.

What are the key properties of N-(3-chlorophenyl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide?

N-(3-chlorophenyl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide has a molecular weight of 542.43 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 140675240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).