[4-[2-[4-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate

C34H44F2N2O3 — CID 102594769

IUPAC[4-[2-[4-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate
SMILESCCCCCCCC[C@](C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccc(OC[C@H](F)CCCCC)cc3)nc2)cc1
InChIInChI=1S/C34H44F2N2O3/c1-4-6-8-9-10-12-22-34(3,36)33(39)41-31-20-14-26(15-21-31)28-23-37-32(38-24-28)27-16-18-30(19-17-27)40-25-29(35)13-11-7-5-2/h14-21,23-24,29H,4-13,22,25H2,1-3H3/t29-,34+/m1/s1
InChIKeyMNTCOKRMFNOQSE-SJHOIFEDSA-N
MW566.73 g/mol
LogP9.49
Rot. Bonds18

About [4-[2-[4-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate

[4-[2-[4-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate (PubChem CID 102594769) has the molecular formula C34H44F2N2O3 and a molecular weight of 566.73 g/mol. Its IUPAC name is [4-[2-[4-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate.

Molecular Properties

Compound Name[4-[2-[4-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate
PubChem CID102594769
Molecular FormulaC34H44F2N2O3
Molecular Weight566.73 g/mol
Exact Mass566.33
IUPAC Name[4-[2-[4-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate
SMILESCCCCCCCC[C@](C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccc(OC[C@H](F)CCCCC)cc3)nc2)cc1
InChIInChI=1S/C34H44F2N2O3/c1-4-6-8-9-10-12-22-34(3,36)33(39)41-31-20-14-26(15-21-31)28-23-37-32(38-24-28)27-16-18-30(19-17-27)40-25-29(35)13-11-7-5-2/h14-21,23-24,29H,4-13,22,25H2,1-3H3/t29-,34+/m1/s1
InChIKeyMNTCOKRMFNOQSE-SJHOIFEDSA-N
XLogP9.49
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.73
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[2-[4-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate with MolForge

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Related Compounds

[4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate
CID 139777720
[4-[2-[4-[(2S)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylhexanoate
CID 139777774
[4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
CID 139777787
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
CID 15745204
[4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
CID 139811888
[4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate
CID 19762061
[4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate
CID 139623279
2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54512146
5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
CID 54471281
5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161253
5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161269

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate?
The IUPAC name of [4-[2-[4-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate (CID 102594769) is [4-[2-[4-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate.
What is the SMILES notation for [4-[2-[4-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate?
The canonical SMILES for [4-[2-[4-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate is CCCCCCCC[C@](C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccc(OC[C@H](F)CCCCC)cc3)nc2)cc1.
What is the InChIKey of [4-[2-[4-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate?
The InChIKey is MNTCOKRMFNOQSE-SJHOIFEDSA-N. The full InChI is InChI=1S/C34H44F2N2O3/c1-4-6-8-9-10-12-22-34(3,36)33(39)41-31-20-14-26(15-21-31)28-23-37-32(38-24-28)27-16-18-30(19-17-27)40-25-29(35)13-11-7-5-2/h14-21,23-24,29H,4-13,22,25H2,1-3H3/t29-,34+/m1/s1.
What are the key properties of [4-[2-[4-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate?
[4-[2-[4-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate has a molecular weight of 566.73 g/mol, XLogP of 9.49, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate is sourced from PubChem (CID 102594769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).