[4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate

C32H40F2N2O2 — CID 139811888

About [4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate

[4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate (PubChem CID 139811888) has the molecular formula C32H40F2N2O2 and a molecular weight of 522.68 g/mol. Its IUPAC name is [4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate.

Molecular Properties

• Compound Name: [4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
• PubChem CID: 139811888
• Molecular Formula: C32H40F2N2O2
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.31
• IUPAC Name: [4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
• SMILES: CCCCCCCCC[C@](C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccc(CC[C@H](C)F)cc3)nc2)cc1
• InChI: InChI=1S/C32H40F2N2O2/c1-4-5-6-7-8-9-10-21-32(3,34)31(37)38-29-19-17-26(18-20-29)28-22-35-30(36-23-28)27-15-13-25(14-16-27)12-11-24(2)33/h13-20,22-24H,4-12,21H2,1-3H3/t24-,32-/m0/s1
• InChIKey: IWAORCTZUWTCDH-BNHRFMORSA-N
• XLogP: 8.88
• TPSA: 52.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate?

The IUPAC name of [4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate (CID 139811888) is [4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate.

What is the SMILES notation for [4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate?

The canonical SMILES for [4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate is CCCCCCCCC[C@](C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccc(CC[C@H](C)F)cc3)nc2)cc1.

What is the InChIKey of [4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate?

The InChIKey is IWAORCTZUWTCDH-BNHRFMORSA-N. The full InChI is InChI=1S/C32H40F2N2O2/c1-4-5-6-7-8-9-10-21-32(3,34)31(37)38-29-19-17-26(18-20-29)28-22-35-30(36-23-28)27-15-13-25(14-16-27)12-11-24(2)33/h13-20,22-24H,4-12,21H2,1-3H3/t24-,32-/m0/s1.

What are the key properties of [4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate?

[4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate has a molecular weight of 522.68 g/mol, XLogP of 8.88, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate is sourced from PubChem (CID 139811888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).