tert-butyl 4-[2-[5-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]ethynyl]-4-hydroxypiperidine-1-carboxylate

C33H39ClFN3O4 — CID 90813457

About tert-butyl 4-[2-[5-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]ethynyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[2-[5-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]ethynyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 90813457) has the molecular formula C33H39ClFN3O4 and a molecular weight of 596.14 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]ethynyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[5-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]ethynyl]-4-hydroxypiperidine-1-carboxylate
• PubChem CID: 90813457
• Molecular Formula: C33H39ClFN3O4
• Molecular Weight: 596.14 g/mol
• Exact Mass: 595.26
• IUPAC Name: tert-butyl 4-[2-[5-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]ethynyl]-4-hydroxypiperidine-1-carboxylate
• SMILES: C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)C=Cc1ccc(Cl)cc1C#CC1(O)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C33H39ClFN3O4/c1-24-22-36(23-25-5-10-29(35)11-6-25)19-20-38(24)30(39)12-8-26-7-9-28(34)21-27(26)13-14-33(41)15-17-37(18-16-33)31(40)42-32(2,3)4/h5-12,21,24,41H,15-20,22-23H2,1-4H3/t24-/m1/s1
• InChIKey: KUYNVQRFISRMIM-XMMPIXPASA-N
• XLogP: 5.34
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.14
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]ethynyl]-4-hydroxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[5-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]ethynyl]-4-hydroxypiperidine-1-carboxylate (CID 90813457) is tert-butyl 4-[2-[5-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]ethynyl]-4-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[5-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]ethynyl]-4-hydroxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[5-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]ethynyl]-4-hydroxypiperidine-1-carboxylate is C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)C=Cc1ccc(Cl)cc1C#CC1(O)CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-[5-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]ethynyl]-4-hydroxypiperidine-1-carboxylate?

The InChIKey is KUYNVQRFISRMIM-XMMPIXPASA-N. The full InChI is InChI=1S/C33H39ClFN3O4/c1-24-22-36(23-25-5-10-29(35)11-6-25)19-20-38(24)30(39)12-8-26-7-9-28(34)21-27(26)13-14-33(41)15-17-37(18-16-33)31(40)42-32(2,3)4/h5-12,21,24,41H,15-20,22-23H2,1-4H3/t24-/m1/s1.

What are the key properties of tert-butyl 4-[2-[5-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]ethynyl]-4-hydroxypiperidine-1-carboxylate?

tert-butyl 4-[2-[5-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]ethynyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 596.14 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[5-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]ethynyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 90813457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).