(3R)-3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-3-carboxamide

C14H21F3N4O2 — CID 125135274

About (3R)-3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-3-carboxamide

(3R)-3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-3-carboxamide (PubChem CID 125135274) has the molecular formula C14H21F3N4O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is (3R)-3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-3-carboxamide
• PubChem CID: 125135274
• Molecular Formula: C14H21F3N4O2
• Molecular Weight: 334.34 g/mol
• Exact Mass: 334.16
• IUPAC Name: (3R)-3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-3-carboxamide
• SMILES: Cn1ccnc1[C@@](O)(CCNC(=O)[C@]1(C)CCNC1)C(F)(F)F
• InChI: InChI=1S/C14H21F3N4O2/c1-12(3-5-18-9-12)11(22)20-6-4-13(23,14(15,16)17)10-19-7-8-21(10)2/h7-8,18,23H,3-6,9H2,1-2H3,(H,20,22)/t12-,13+/m1/s1
• InChIKey: ROIHSMNZXWZVFW-OLZOCXBDSA-N
• XLogP: 0.68
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.34
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-3-carboxamide (CID 125135274) is (3R)-3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-3-carboxamide is Cn1ccnc1[C@@](O)(CCNC(=O)[C@]1(C)CCNC1)C(F)(F)F.

What is the InChIKey of (3R)-3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-3-carboxamide?

The InChIKey is ROIHSMNZXWZVFW-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H21F3N4O2/c1-12(3-5-18-9-12)11(22)20-6-4-13(23,14(15,16)17)10-19-7-8-21(10)2/h7-8,18,23H,3-6,9H2,1-2H3,(H,20,22)/t12-,13+/m1/s1.

What are the key properties of (3R)-3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-3-carboxamide?

(3R)-3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-3-carboxamide has a molecular weight of 334.34 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 125135274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).