(E)-1-[4-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one

C57H67F4N5O6 — CID 160530295

About (E)-1-[4-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one

(E)-1-[4-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 160530295) has the molecular formula C57H67F4N5O6 and a molecular weight of 994.18 g/mol. Its IUPAC name is (E)-1-[4-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 160530295
• Molecular Formula: C57H67F4N5O6
• Molecular Weight: 994.18 g/mol
• Exact Mass: 993.50
• IUPAC Name: (E)-1-[4-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: COc1ccc(C2CCN(CC(CO)C3CCN(C(=O)/C=C/c4cc(F)cc(F)c4)CC3)CC2)cc1.O=C(/C=C/c1cc(F)cc(F)c1)N1CCC(C(O)CN2CCC(c3nc4ccccc4o3)CC2)CC1
• InChI: InChI=1S/C29H36F2N2O3.C28H31F2N3O3/c1-36-28-5-3-22(4-6-28)23-8-12-32(13-9-23)19-25(20-34)24-10-14-33(15-11-24)29(35)7-2-21-16-26(30)18-27(31)17-21;29-22-15-19(16-23(30)17-22)5-6-27(35)33-13-9-20(10-14-33)25(34)18-32-11-7-21(8-12-32)28-31-24-3-1-2-4-26(24)36-28/h2-7,16-18,23-25,34H,8-15,19-20H2,1H3;1-6,15-17,20-21,25,34H,7-14,18H2/b7-2+;6-5+
• InChIKey: QVLILPMRLFVTNQ-HPOMIUOJSA-N
• XLogP: 9.31
• TPSA: 122.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.18
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one (CID 160530295) is (E)-1-[4-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one is COc1ccc(C2CCN(CC(CO)C3CCN(C(=O)/C=C/c4cc(F)cc(F)c4)CC3)CC2)cc1.O=C(/C=C/c1cc(F)cc(F)c1)N1CCC(C(O)CN2CCC(c3nc4ccccc4o3)CC2)CC1.

What is the InChIKey of (E)-1-[4-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is QVLILPMRLFVTNQ-HPOMIUOJSA-N. The full InChI is InChI=1S/C29H36F2N2O3.C28H31F2N3O3/c1-36-28-5-3-22(4-6-28)23-8-12-32(13-9-23)19-25(20-34)24-10-14-33(15-11-24)29(35)7-2-21-16-26(30)18-27(31)17-21;29-22-15-19(16-23(30)17-22)5-6-27(35)33-13-9-20(10-14-33)25(34)18-32-11-7-21(8-12-32)28-31-24-3-1-2-4-26(24)36-28/h2-7,16-18,23-25,34H,8-15,19-20H2,1H3;1-6,15-17,20-21,25,34H,7-14,18H2/b7-2+;6-5+.

What are the key properties of (E)-1-[4-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one?

(E)-1-[4-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 994.18 g/mol, XLogP of 9.31, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one;(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-2-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 160530295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).