3-hydroxy-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide

C21H24F3N3O3 — CID 90315501

About 3-hydroxy-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide

3-hydroxy-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide (PubChem CID 90315501) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is 3-hydroxy-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
• PubChem CID: 90315501
• Molecular Formula: C21H24F3N3O3
• Molecular Weight: 423.44 g/mol
• Exact Mass: 423.18
• IUPAC Name: 3-hydroxy-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
• SMILES: C[C@H](NC(=O)CCO)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1
• InChI: InChI=1S/C21H24F3N3O3/c1-14(25-20(29)10-12-28)15-5-7-16(8-6-15)30-17-9-11-27(13-17)19-4-2-3-18(26-19)21(22,23)24/h2-8,14,17,28H,9-13H2,1H3,(H,25,29)/t14-,17+/m0/s1
• InChIKey: XMJWCXWUDKUVPF-WMLDXEAASA-N
• XLogP: 3.32
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.44
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide?

The IUPAC name of 3-hydroxy-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide (CID 90315501) is 3-hydroxy-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide.

What is the SMILES notation for 3-hydroxy-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide?

The canonical SMILES for 3-hydroxy-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide is C[C@H](NC(=O)CCO)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1.

What is the InChIKey of 3-hydroxy-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide?

The InChIKey is XMJWCXWUDKUVPF-WMLDXEAASA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-14(25-20(29)10-12-28)15-5-7-16(8-6-15)30-17-9-11-27(13-17)19-4-2-3-18(26-19)21(22,23)24/h2-8,14,17,28H,9-13H2,1H3,(H,25,29)/t14-,17+/m0/s1.

What are the key properties of 3-hydroxy-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide?

3-hydroxy-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide has a molecular weight of 423.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide is sourced from PubChem (CID 90315501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).