1-[4-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one

C28H31F3N4O3 — CID 69414934

About 1-[4-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one

1-[4-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one (PubChem CID 69414934) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is 1-[4-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
• PubChem CID: 69414934
• Molecular Formula: C28H31F3N4O3
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.23
• IUPAC Name: 1-[4-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
• SMILES: O=C(C=Cc1cc(F)c(F)c(F)c1)N1CCC(O)(C(O)CN2CCC(c3nc4ccccc4[nH]3)CC2)CC1
• InChI: InChI=1S/C28H31F3N4O3/c29-20-15-18(16-21(30)26(20)31)5-6-25(37)35-13-9-28(38,10-14-35)24(36)17-34-11-7-19(8-12-34)27-32-22-3-1-2-4-23(22)33-27/h1-6,15-16,19,24,36,38H,7-14,17H2,(H,32,33)
• InChIKey: PDWSXKFNXBRKSP-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 92.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one (CID 69414934) is 1-[4-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one is O=C(C=Cc1cc(F)c(F)c(F)c1)N1CCC(O)(C(O)CN2CCC(c3nc4ccccc4[nH]3)CC2)CC1.

What is the InChIKey of 1-[4-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?

The InChIKey is PDWSXKFNXBRKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c29-20-15-18(16-21(30)26(20)31)5-6-25(37)35-13-9-28(38,10-14-35)24(36)17-34-11-7-19(8-12-34)27-32-22-3-1-2-4-23(22)33-27/h1-6,15-16,19,24,36,38H,7-14,17H2,(H,32,33).

What are the key properties of 1-[4-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?

1-[4-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one has a molecular weight of 528.58 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-hydroxyethyl]-4-hydroxypiperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 69414934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).