(3S,5R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol

C18H22F3N3O — CID 129393602

About (3S,5R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol

(3S,5R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol (PubChem CID 129393602) has the molecular formula C18H22F3N3O and a molecular weight of 353.39 g/mol. Its IUPAC name is (3S,5R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S,5R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
• PubChem CID: 129393602
• Molecular Formula: C18H22F3N3O
• Molecular Weight: 353.39 g/mol
• Exact Mass: 353.17
• IUPAC Name: (3S,5R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
• SMILES: CC(C)n1ccnc1CN1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C18H22F3N3O/c1-12(2)24-7-6-22-17(24)11-23-10-15(25)9-16(23)13-4-3-5-14(8-13)18(19,20)21/h3-8,12,15-16,25H,9-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: OCNWBZIQWHWYSV-JKSUJKDBSA-N
• XLogP: 3.79
• TPSA: 41.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.39
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?

The IUPAC name of (3S,5R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol (CID 129393602) is (3S,5R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

What is the SMILES notation for (3S,5R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?

The canonical SMILES for (3S,5R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol is CC(C)n1ccnc1CN1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1.

What is the InChIKey of (3S,5R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?

The InChIKey is OCNWBZIQWHWYSV-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H22F3N3O/c1-12(2)24-7-6-22-17(24)11-23-10-15(25)9-16(23)13-4-3-5-14(8-13)18(19,20)21/h3-8,12,15-16,25H,9-11H2,1-2H3/t15-,16+/m0/s1.

What are the key properties of (3S,5R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?

(3S,5R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 353.39 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-1-[(1-propan-2-ylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 129393602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).