(2R)-1-[2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

C21H28ClN5O4 — CID 175466074

About (2R)-1-[2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

(2R)-1-[2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 175466074) has the molecular formula C21H28ClN5O4 and a molecular weight of 449.94 g/mol. Its IUPAC name is (2R)-1-[2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 175466074
• Molecular Formula: C21H28ClN5O4
• Molecular Weight: 449.94 g/mol
• Exact Mass: 449.18
• IUPAC Name: (2R)-1-[2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• SMILES: CNC(=O)[C@H]1CC(O)CN1C(=O)C(n1cc(-c2cc(Cl)ccc2OC)nn1)C(C)(C)C
• InChI: InChI=1S/C21H28ClN5O4/c1-21(2,3)18(20(30)26-10-13(28)9-16(26)19(29)23-4)27-11-15(24-25-27)14-8-12(22)6-7-17(14)31-5/h6-8,11,13,16,18,28H,9-10H2,1-5H3,(H,23,29)/t13?,16-,18?/m1/s1
• InChIKey: TWVURZBNVBLMQR-CRPOECCBSA-N
• XLogP: 1.90
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.94
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 175466074) is (2R)-1-[2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@H]1CC(O)CN1C(=O)C(n1cc(-c2cc(Cl)ccc2OC)nn1)C(C)(C)C.

What is the InChIKey of (2R)-1-[2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

The InChIKey is TWVURZBNVBLMQR-CRPOECCBSA-N. The full InChI is InChI=1S/C21H28ClN5O4/c1-21(2,3)18(20(30)26-10-13(28)9-16(26)19(29)23-4)27-11-15(24-25-27)14-8-12(22)6-7-17(14)31-5/h6-8,11,13,16,18,28H,9-10H2,1-5H3,(H,23,29)/t13?,16-,18?/m1/s1.

What are the key properties of (2R)-1-[2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

(2R)-1-[2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 449.94 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 175466074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).