2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide

C24H25Cl2N5O2 — CID 70894345

About 2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide

2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide (PubChem CID 70894345) has the molecular formula C24H25Cl2N5O2 and a molecular weight of 486.40 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide
• PubChem CID: 70894345
• Molecular Formula: C24H25Cl2N5O2
• Molecular Weight: 486.40 g/mol
• Exact Mass: 485.14
• IUPAC Name: 2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide
• SMILES: O=C(NC1CCCOc2cccc(Cl)c21)N1CCCC1c1ncnn1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C24H25Cl2N5O2/c25-17-10-8-16(9-11-17)14-31-23(27-15-28-31)20-6-2-12-30(20)24(32)29-19-5-3-13-33-21-7-1-4-18(26)22(19)21/h1,4,7-11,15,19-20H,2-3,5-6,12-14H2,(H,29,32)
• InChIKey: XHYOHIKRSPSRLA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.40
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide?

The IUPAC name of 2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide (CID 70894345) is 2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide.

What is the SMILES notation for 2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide?

The canonical SMILES for 2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide is O=C(NC1CCCOc2cccc(Cl)c21)N1CCCC1c1ncnn1Cc1ccc(Cl)cc1.

What is the InChIKey of 2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide?

The InChIKey is XHYOHIKRSPSRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O2/c25-17-10-8-16(9-11-17)14-31-23(27-15-28-31)20-6-2-12-30(20)24(32)29-19-5-3-13-33-21-7-1-4-18(26)22(19)21/h1,4,7-11,15,19-20H,2-3,5-6,12-14H2,(H,29,32).

What are the key properties of 2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide?

2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide has a molecular weight of 486.40 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-(6-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 70894345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).