N-[(1S)-1-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C24H30F2N4O2 — CID 91668973

About N-[(1S)-1-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668973) has the molecular formula C24H30F2N4O2 and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 91668973
• Molecular Formula: C24H30F2N4O2
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.23
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCCCC4)c(F)cc3F)C2)cc1
• InChI: InChI=1S/C24H30F2N4O2/c1-16(27-17(2)31)18-6-8-19(9-7-18)32-20-10-13-30(15-20)24-22(26)14-21(25)23(28-24)29-11-4-3-5-12-29/h6-9,14,16,20H,3-5,10-13,15H2,1-2H3,(H,27,31)/t16-,20+/m0/s1
• InChIKey: GNTRWTYXQGFUIA-OXJNMPFZSA-N
• XLogP: 4.20
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668973) is N-[(1S)-1-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCCCC4)c(F)cc3F)C2)cc1.

What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The InChIKey is GNTRWTYXQGFUIA-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H30F2N4O2/c1-16(27-17(2)31)18-6-8-19(9-7-18)32-20-10-13-30(15-20)24-22(26)14-21(25)23(28-24)29-11-4-3-5-12-29/h6-9,14,16,20H,3-5,10-13,15H2,1-2H3,(H,27,31)/t16-,20+/m0/s1.

What are the key properties of N-[(1S)-1-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

N-[(1S)-1-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 444.53 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).