benzyl (2R)-2-[(1R,3S)-3-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]cyclopentyl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetate

C36H37F2N3O3 — CID 145472414

About benzyl (2R)-2-[(1R,3S)-3-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]cyclopentyl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetate

benzyl (2R)-2-[(1R,3S)-3-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]cyclopentyl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetate (PubChem CID 145472414) has the molecular formula C36H37F2N3O3 and a molecular weight of 597.71 g/mol. Its IUPAC name is benzyl (2R)-2-[(1R,3S)-3-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]cyclopentyl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[(1R,3S)-3-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]cyclopentyl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetate
• PubChem CID: 145472414
• Molecular Formula: C36H37F2N3O3
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.28
• IUPAC Name: benzyl (2R)-2-[(1R,3S)-3-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]cyclopentyl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetate
• SMILES: O=C(/C=C/c1cc(F)cc(F)c1)N[C@H]1CC[C@@H]([C@H](C(=O)OCc2ccccc2)N2CCC(c3c[nH]c4ccccc34)CC2)C1
• InChI: InChI=1S/C36H37F2N3O3/c37-28-18-25(19-29(38)21-28)10-13-34(42)40-30-12-11-27(20-30)35(36(43)44-23-24-6-2-1-3-7-24)41-16-14-26(15-17-41)32-22-39-33-9-5-4-8-31(32)33/h1-10,13,18-19,21-22,26-27,30,35,39H,11-12,14-17,20,23H2,(H,40,42)/b13-10+/t27-,30+,35-/m1/s1
• InChIKey: ZEUJZLGWNWWGKD-LFXUFDKASA-N
• XLogP: 6.74
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(1R,3S)-3-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]cyclopentyl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetate?

The IUPAC name of benzyl (2R)-2-[(1R,3S)-3-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]cyclopentyl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetate (CID 145472414) is benzyl (2R)-2-[(1R,3S)-3-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]cyclopentyl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetate.

What is the SMILES notation for benzyl (2R)-2-[(1R,3S)-3-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]cyclopentyl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetate?

The canonical SMILES for benzyl (2R)-2-[(1R,3S)-3-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]cyclopentyl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetate is O=C(/C=C/c1cc(F)cc(F)c1)N[C@H]1CC[C@@H]([C@H](C(=O)OCc2ccccc2)N2CCC(c3c[nH]c4ccccc34)CC2)C1.

What is the InChIKey of benzyl (2R)-2-[(1R,3S)-3-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]cyclopentyl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetate?

The InChIKey is ZEUJZLGWNWWGKD-LFXUFDKASA-N. The full InChI is InChI=1S/C36H37F2N3O3/c37-28-18-25(19-29(38)21-28)10-13-34(42)40-30-12-11-27(20-30)35(36(43)44-23-24-6-2-1-3-7-24)41-16-14-26(15-17-41)32-22-39-33-9-5-4-8-31(32)33/h1-10,13,18-19,21-22,26-27,30,35,39H,11-12,14-17,20,23H2,(H,40,42)/b13-10+/t27-,30+,35-/m1/s1.

What are the key properties of benzyl (2R)-2-[(1R,3S)-3-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]cyclopentyl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetate?

benzyl (2R)-2-[(1R,3S)-3-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]cyclopentyl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetate has a molecular weight of 597.71 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[(1R,3S)-3-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]cyclopentyl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetate is sourced from PubChem (CID 145472414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).