(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-[5-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)pentyl]piperazine-2,5-dione

C27H29ClF3N3O3 — CID 146465748

About (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-[5-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)pentyl]piperazine-2,5-dione

(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-[5-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)pentyl]piperazine-2,5-dione (PubChem CID 146465748) has the molecular formula C27H29ClF3N3O3 and a molecular weight of 535.99 g/mol. Its IUPAC name is (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-[5-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)pentyl]piperazine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-[5-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)pentyl]piperazine-2,5-dione
• PubChem CID: 146465748
• Molecular Formula: C27H29ClF3N3O3
• Molecular Weight: 535.99 g/mol
• Exact Mass: 535.18
• IUPAC Name: (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-[5-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)pentyl]piperazine-2,5-dione
• SMILES: O=C1[C@H](CCCCCC23CC(O)(C2)C3)N(Cc2ccc(C(F)F)cc2)C(=O)CN1c1ncc(Cl)cc1F
• InChI: InChI=1S/C27H29ClF3N3O3/c28-19-10-20(29)24(32-11-19)34-13-22(35)33(12-17-5-7-18(8-6-17)23(30)31)21(25(34)36)4-2-1-3-9-26-14-27(37,15-26)16-26/h5-8,10-11,21,23,37H,1-4,9,12-16H2/t21-,26?,27?/m0/s1
• InChIKey: JGECWYIBMZEVJN-HTFLBPPUSA-N
• XLogP: 5.42
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.99
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-[5-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)pentyl]piperazine-2,5-dione?

The IUPAC name of (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-[5-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)pentyl]piperazine-2,5-dione (CID 146465748) is (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-[5-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)pentyl]piperazine-2,5-dione.

What is the SMILES notation for (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-[5-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)pentyl]piperazine-2,5-dione?

The canonical SMILES for (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-[5-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)pentyl]piperazine-2,5-dione is O=C1[C@H](CCCCCC23CC(O)(C2)C3)N(Cc2ccc(C(F)F)cc2)C(=O)CN1c1ncc(Cl)cc1F.

What is the InChIKey of (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-[5-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)pentyl]piperazine-2,5-dione?

The InChIKey is JGECWYIBMZEVJN-HTFLBPPUSA-N. The full InChI is InChI=1S/C27H29ClF3N3O3/c28-19-10-20(29)24(32-11-19)34-13-22(35)33(12-17-5-7-18(8-6-17)23(30)31)21(25(34)36)4-2-1-3-9-26-14-27(37,15-26)16-26/h5-8,10-11,21,23,37H,1-4,9,12-16H2/t21-,26?,27?/m0/s1.

What are the key properties of (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-[5-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)pentyl]piperazine-2,5-dione?

(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-[5-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)pentyl]piperazine-2,5-dione has a molecular weight of 535.99 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(difluoromethyl)phenyl]methyl]-3-[5-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)pentyl]piperazine-2,5-dione is sourced from PubChem (CID 146465748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).