ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[methyl(2,2,3,3,3-pentafluoropropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate

C31H38F5N3O5 — CID 121294599

About ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[methyl(2,2,3,3,3-pentafluoropropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate

ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[methyl(2,2,3,3,3-pentafluoropropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate (PubChem CID 121294599) has the molecular formula C31H38F5N3O5 and a molecular weight of 627.65 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[methyl(2,2,3,3,3-pentafluoropropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[methyl(2,2,3,3,3-pentafluoropropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
• PubChem CID: 121294599
• Molecular Formula: C31H38F5N3O5
• Molecular Weight: 627.65 g/mol
• Exact Mass: 627.27
• IUPAC Name: ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[methyl(2,2,3,3,3-pentafluoropropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
• SMILES: CCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OC)ccc3C(=O)N(C)CC(F)(F)C(F)(F)F)CC2)c1)C1CC1
• InChI: InChI=1S/C31H38F5N3O5/c1-4-43-28(40)17-25(21-5-6-21)22-9-12-37-27(15-22)44-18-20-10-13-39(14-11-20)26-16-23(42-3)7-8-24(26)29(41)38(2)19-30(32,33)31(34,35)36/h7-9,12,15-16,20-21,25H,4-6,10-11,13-14,17-19H2,1-3H3
• InChIKey: ALMGABQJLYZHAP-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 81.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.65
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[methyl(2,2,3,3,3-pentafluoropropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?

The IUPAC name of ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[methyl(2,2,3,3,3-pentafluoropropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate (CID 121294599) is ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[methyl(2,2,3,3,3-pentafluoropropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate.

What is the SMILES notation for ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[methyl(2,2,3,3,3-pentafluoropropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?

The canonical SMILES for ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[methyl(2,2,3,3,3-pentafluoropropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate is CCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OC)ccc3C(=O)N(C)CC(F)(F)C(F)(F)F)CC2)c1)C1CC1.

What is the InChIKey of ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[methyl(2,2,3,3,3-pentafluoropropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?

The InChIKey is ALMGABQJLYZHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F5N3O5/c1-4-43-28(40)17-25(21-5-6-21)22-9-12-37-27(15-22)44-18-20-10-13-39(14-11-20)26-16-23(42-3)7-8-24(26)29(41)38(2)19-30(32,33)31(34,35)36/h7-9,12,15-16,20-21,25H,4-6,10-11,13-14,17-19H2,1-3H3.

What are the key properties of ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[methyl(2,2,3,3,3-pentafluoropropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?

ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[methyl(2,2,3,3,3-pentafluoropropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate has a molecular weight of 627.65 g/mol, XLogP of 6.10, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[methyl(2,2,3,3,3-pentafluoropropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate is sourced from PubChem (CID 121294599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).