N-[(1S)-1-[4-[1-[5-(3,3,3-trifluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C22H26F3N3O3 — CID 91668610

About N-[(1S)-1-[4-[1-[5-(3,3,3-trifluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[1-[5-(3,3,3-trifluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668610) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[5-(3,3,3-trifluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[1-[5-(3,3,3-trifluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 91668610
• Molecular Formula: C22H26F3N3O3
• Molecular Weight: 437.46 g/mol
• Exact Mass: 437.19
• IUPAC Name: N-[(1S)-1-[4-[1-[5-(3,3,3-trifluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCCC(F)(F)F)cn3)C2)cc1
• InChI: InChI=1S/C22H26F3N3O3/c1-15(27-16(2)29)17-3-5-18(6-4-17)31-20-9-11-28(14-20)21-8-7-19(13-26-21)30-12-10-22(23,24)25/h3-8,13,15,20H,9-12,14H2,1-2H3,(H,27,29)/t15-,20?/m0/s1
• InChIKey: MKRRDZNGLOEJCC-OOJLDXBWSA-N
• XLogP: 4.27
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.46
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[5-(3,3,3-trifluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[1-[5-(3,3,3-trifluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668610) is N-[(1S)-1-[4-[1-[5-(3,3,3-trifluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

What is the SMILES notation for N-[(1S)-1-[4-[1-[5-(3,3,3-trifluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The canonical SMILES for N-[(1S)-1-[4-[1-[5-(3,3,3-trifluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OCCC(F)(F)F)cn3)C2)cc1.

What is the InChIKey of N-[(1S)-1-[4-[1-[5-(3,3,3-trifluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The InChIKey is MKRRDZNGLOEJCC-OOJLDXBWSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-15(27-16(2)29)17-3-5-18(6-4-17)31-20-9-11-28(14-20)21-8-7-19(13-26-21)30-12-10-22(23,24)25/h3-8,13,15,20H,9-12,14H2,1-2H3,(H,27,29)/t15-,20?/m0/s1.

What are the key properties of N-[(1S)-1-[4-[1-[5-(3,3,3-trifluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

N-[(1S)-1-[4-[1-[5-(3,3,3-trifluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 437.46 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[1-[5-(3,3,3-trifluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).