(4-chlorophenyl)-[4-[(2S)-4-[3-cyclobutyl-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-ethenylpiperazin-1-yl]piperidin-1-yl]methanone

C32H36ClF3N6O2 — CID 143279202

About (4-chlorophenyl)-[4-[(2S)-4-[3-cyclobutyl-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-ethenylpiperazin-1-yl]piperidin-1-yl]methanone

(4-chlorophenyl)-[4-[(2S)-4-[3-cyclobutyl-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-ethenylpiperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 143279202) has the molecular formula C32H36ClF3N6O2 and a molecular weight of 629.13 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(2S)-4-[3-cyclobutyl-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-ethenylpiperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-chlorophenyl)-[4-[(2S)-4-[3-cyclobutyl-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-ethenylpiperazin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 143279202
• Molecular Formula: C32H36ClF3N6O2
• Molecular Weight: 629.13 g/mol
• Exact Mass: 628.25
• IUPAC Name: (4-chlorophenyl)-[4-[(2S)-4-[3-cyclobutyl-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-ethenylpiperazin-1-yl]piperidin-1-yl]methanone
• SMILES: C=C[C@H]1CN(c2ncc(-c3ncc(C(O)C(F)(F)F)[nH]3)cc2C2CCC2)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C32H36ClF3N6O2/c1-2-24-19-41(14-15-42(24)25-10-12-40(13-11-25)31(44)21-6-8-23(33)9-7-21)30-26(20-4-3-5-20)16-22(17-38-30)29-37-18-27(39-29)28(43)32(34,35)36/h2,6-9,16-18,20,24-25,28,43H,1,3-5,10-15,19H2,(H,37,39)/t24-,28?/m0/s1
• InChIKey: VKCWYKXPOVQDLE-ZZDYIDRTSA-N
• XLogP: 5.97
• TPSA: 88.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.13
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(2S)-4-[3-cyclobutyl-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-ethenylpiperazin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of (4-chlorophenyl)-[4-[(2S)-4-[3-cyclobutyl-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-ethenylpiperazin-1-yl]piperidin-1-yl]methanone (CID 143279202) is (4-chlorophenyl)-[4-[(2S)-4-[3-cyclobutyl-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-ethenylpiperazin-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (4-chlorophenyl)-[4-[(2S)-4-[3-cyclobutyl-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-ethenylpiperazin-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for (4-chlorophenyl)-[4-[(2S)-4-[3-cyclobutyl-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-ethenylpiperazin-1-yl]piperidin-1-yl]methanone is C=C[C@H]1CN(c2ncc(-c3ncc(C(O)C(F)(F)F)[nH]3)cc2C2CCC2)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.

What is the InChIKey of (4-chlorophenyl)-[4-[(2S)-4-[3-cyclobutyl-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-ethenylpiperazin-1-yl]piperidin-1-yl]methanone?

The InChIKey is VKCWYKXPOVQDLE-ZZDYIDRTSA-N. The full InChI is InChI=1S/C32H36ClF3N6O2/c1-2-24-19-41(14-15-42(24)25-10-12-40(13-11-25)31(44)21-6-8-23(33)9-7-21)30-26(20-4-3-5-20)16-22(17-38-30)29-37-18-27(39-29)28(43)32(34,35)36/h2,6-9,16-18,20,24-25,28,43H,1,3-5,10-15,19H2,(H,37,39)/t24-,28?/m0/s1.

What are the key properties of (4-chlorophenyl)-[4-[(2S)-4-[3-cyclobutyl-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-ethenylpiperazin-1-yl]piperidin-1-yl]methanone?

(4-chlorophenyl)-[4-[(2S)-4-[3-cyclobutyl-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-ethenylpiperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 629.13 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)-[4-[(2S)-4-[3-cyclobutyl-5-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-ethenylpiperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 143279202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).