(2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

C22H25ClN6O2 — CID 26342872

About (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

(2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (PubChem CID 26342872) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
• PubChem CID: 26342872
• Molecular Formula: C22H25ClN6O2
• Molecular Weight: 440.94 g/mol
• Exact Mass: 440.17
• IUPAC Name: (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
• SMILES: CCOc1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCc2ccccc2Cl)cc1
• InChI: InChI=1S/C22H25ClN6O2/c1-2-31-19-9-7-16(8-10-19)13-28-14-18(29-15-25-26-27-29)11-21(28)22(30)24-12-17-5-3-4-6-20(17)23/h3-10,15,18,21H,2,11-14H2,1H3,(H,24,30)/t18-,21+/m1/s1
• InChIKey: JXXBJKZKKJNERR-NQIIRXRSSA-N
• XLogP: 2.86
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.94
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (CID 26342872) is (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is CCOc1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCc2ccccc2Cl)cc1.

What is the InChIKey of (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?

The InChIKey is JXXBJKZKKJNERR-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c1-2-31-19-9-7-16(8-10-19)13-28-14-18(29-15-25-26-27-29)11-21(28)22(30)24-12-17-5-3-4-6-20(17)23/h3-10,15,18,21H,2,11-14H2,1H3,(H,24,30)/t18-,21+/m1/s1.

What are the key properties of (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?

(2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 440.94 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 26342872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).