(4S)-4-[[(3E)-3-[(2Z)-1-cyclobutylpenta-2,4-dienylidene]-6-[2-[(2,3,5-trifluorophenyl)methyl]-4-pyridinyl]-4H-pyridin-2-yl]methyl]piperidin-3-ol

C32H34F3N3O — CID 144934645

About (4S)-4-[[(3E)-3-[(2Z)-1-cyclobutylpenta-2,4-dienylidene]-6-[2-[(2,3,5-trifluorophenyl)methyl]-4-pyridinyl]-4H-pyridin-2-yl]methyl]piperidin-3-ol

(4S)-4-[[(3E)-3-[(2Z)-1-cyclobutylpenta-2,4-dienylidene]-6-[2-[(2,3,5-trifluorophenyl)methyl]-4-pyridinyl]-4H-pyridin-2-yl]methyl]piperidin-3-ol (PubChem CID 144934645) has the molecular formula C32H34F3N3O and a molecular weight of 533.64 g/mol. Its IUPAC name is (4S)-4-[[(3E)-3-[(2Z)-1-cyclobutylpenta-2,4-dienylidene]-6-[2-[(2,3,5-trifluorophenyl)methyl]-4-pyridinyl]-4H-pyridin-2-yl]methyl]piperidin-3-ol.

Molecular Properties

• Compound Name: (4S)-4-[[(3E)-3-[(2Z)-1-cyclobutylpenta-2,4-dienylidene]-6-[2-[(2,3,5-trifluorophenyl)methyl]-4-pyridinyl]-4H-pyridin-2-yl]methyl]piperidin-3-ol
• PubChem CID: 144934645
• Molecular Formula: C32H34F3N3O
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.27
• IUPAC Name: (4S)-4-[[(3E)-3-[(2Z)-1-cyclobutylpenta-2,4-dienylidene]-6-[2-[(2,3,5-trifluorophenyl)methyl]-4-pyridinyl]-4H-pyridin-2-yl]methyl]piperidin-3-ol
• SMILES: C=C/C=C\C(=C1/CC=C(c2ccnc(Cc3cc(F)cc(F)c3F)c2)N=C1C[C@@H]1CCNCC1O)C1CCC1
• InChI: InChI=1S/C32H34F3N3O/c1-2-3-7-26(20-5-4-6-20)27-8-9-29(38-30(27)17-22-10-12-36-19-31(22)39)21-11-13-37-25(15-21)16-23-14-24(33)18-28(34)32(23)35/h2-3,7,9,11,13-15,18,20,22,31,36,39H,1,4-6,8,10,12,16-17,19H2/b7-3-,27-26-/t22-,31?/m0/s1
• InChIKey: QDLBDZMWTHNCMQ-UAXBBVISSA-N
• XLogP: 6.47
• TPSA: 57.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(3E)-3-[(2Z)-1-cyclobutylpenta-2,4-dienylidene]-6-[2-[(2,3,5-trifluorophenyl)methyl]-4-pyridinyl]-4H-pyridin-2-yl]methyl]piperidin-3-ol?

The IUPAC name of (4S)-4-[[(3E)-3-[(2Z)-1-cyclobutylpenta-2,4-dienylidene]-6-[2-[(2,3,5-trifluorophenyl)methyl]-4-pyridinyl]-4H-pyridin-2-yl]methyl]piperidin-3-ol (CID 144934645) is (4S)-4-[[(3E)-3-[(2Z)-1-cyclobutylpenta-2,4-dienylidene]-6-[2-[(2,3,5-trifluorophenyl)methyl]-4-pyridinyl]-4H-pyridin-2-yl]methyl]piperidin-3-ol.

What is the SMILES notation for (4S)-4-[[(3E)-3-[(2Z)-1-cyclobutylpenta-2,4-dienylidene]-6-[2-[(2,3,5-trifluorophenyl)methyl]-4-pyridinyl]-4H-pyridin-2-yl]methyl]piperidin-3-ol?

The canonical SMILES for (4S)-4-[[(3E)-3-[(2Z)-1-cyclobutylpenta-2,4-dienylidene]-6-[2-[(2,3,5-trifluorophenyl)methyl]-4-pyridinyl]-4H-pyridin-2-yl]methyl]piperidin-3-ol is C=C/C=C\C(=C1/CC=C(c2ccnc(Cc3cc(F)cc(F)c3F)c2)N=C1C[C@@H]1CCNCC1O)C1CCC1.

What is the InChIKey of (4S)-4-[[(3E)-3-[(2Z)-1-cyclobutylpenta-2,4-dienylidene]-6-[2-[(2,3,5-trifluorophenyl)methyl]-4-pyridinyl]-4H-pyridin-2-yl]methyl]piperidin-3-ol?

The InChIKey is QDLBDZMWTHNCMQ-UAXBBVISSA-N. The full InChI is InChI=1S/C32H34F3N3O/c1-2-3-7-26(20-5-4-6-20)27-8-9-29(38-30(27)17-22-10-12-36-19-31(22)39)21-11-13-37-25(15-21)16-23-14-24(33)18-28(34)32(23)35/h2-3,7,9,11,13-15,18,20,22,31,36,39H,1,4-6,8,10,12,16-17,19H2/b7-3-,27-26-/t22-,31?/m0/s1.

What are the key properties of (4S)-4-[[(3E)-3-[(2Z)-1-cyclobutylpenta-2,4-dienylidene]-6-[2-[(2,3,5-trifluorophenyl)methyl]-4-pyridinyl]-4H-pyridin-2-yl]methyl]piperidin-3-ol?

(4S)-4-[[(3E)-3-[(2Z)-1-cyclobutylpenta-2,4-dienylidene]-6-[2-[(2,3,5-trifluorophenyl)methyl]-4-pyridinyl]-4H-pyridin-2-yl]methyl]piperidin-3-ol has a molecular weight of 533.64 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(3E)-3-[(2Z)-1-cyclobutylpenta-2,4-dienylidene]-6-[2-[(2,3,5-trifluorophenyl)methyl]-4-pyridinyl]-4H-pyridin-2-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 144934645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).