propan-2-yl 5-[4-[3-(3-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate

C31H37FN2O2 — CID 90923403

IUPACpropan-2-yl 5-[4-[3-(3-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
SMILESCC(C)OC(=O)C(C)(CCCN1CCN(c2cccc(-c3cccc(F)c3)c2)CC1)c1ccccc1
InChIInChI=1S/C31H37FN2O2/c1-24(2)36-30(35)31(3,27-12-5-4-6-13-27)16-9-17-33-18-20-34(21-19-33)29-15-8-11-26(23-29)25-10-7-14-28(32)22-25/h4-8,10-15,22-24H,9,16-21H2,1-3H3
InChIKeyFRQVICGYNWRKEQ-UHFFFAOYSA-N
MW488.65 g/mol
LogP6.30
Rot. Bonds9

About propan-2-yl 5-[4-[3-(3-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate

propan-2-yl 5-[4-[3-(3-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate (PubChem CID 90923403) has the molecular formula C31H37FN2O2 and a molecular weight of 488.65 g/mol. Its IUPAC name is propan-2-yl 5-[4-[3-(3-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 5-[4-[3-(3-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
PubChem CID90923403
Molecular FormulaC31H37FN2O2
Molecular Weight488.65 g/mol
Exact Mass488.28
IUPAC Namepropan-2-yl 5-[4-[3-(3-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
SMILESCC(C)OC(=O)C(C)(CCCN1CCN(c2cccc(-c3cccc(F)c3)c2)CC1)c1ccccc1
InChIInChI=1S/C31H37FN2O2/c1-24(2)36-30(35)31(3,27-12-5-4-6-13-27)16-9-17-33-18-20-34(21-19-33)29-15-8-11-26(23-29)25-10-7-14-28(32)22-25/h4-8,10-15,22-24H,9,16-21H2,1-3H3
InChIKeyFRQVICGYNWRKEQ-UHFFFAOYSA-N
XLogP6.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91415918
propan-2-yl 2-methyl-2-phenyl-5-[4-(4-phenylphenyl)piperazin-1-yl]pentanoate
CID 139943267
methyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
CID 90972319
propyl 5-[4-[3-(4-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 91489162
propyl 2-methyl-2-phenyl-5-[4-(3-phenylphenyl)piperazin-1-yl]pentanoate
CID 139943243
propan-2-yl 5-[4-[3-(4-chlorophenyl)phenyl]piperazin-1-yl]-2-ethyl-2-phenylpentanoate
CID 90973274
propyl 2-methyl-5-[4-[3-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91418187
propyl 5-[4-[3-(3-methoxyphenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 91481806
methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 15515475
propan-2-yl 2-ethyl-5-[4-[4-(4-fluorophenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 90947905
propyl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91501228
ethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
CID 91108888

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[4-[3-(3-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate?
The IUPAC name of propan-2-yl 5-[4-[3-(3-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate (CID 90923403) is propan-2-yl 5-[4-[3-(3-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate.
What is the SMILES notation for propan-2-yl 5-[4-[3-(3-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate?
The canonical SMILES for propan-2-yl 5-[4-[3-(3-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate is CC(C)OC(=O)C(C)(CCCN1CCN(c2cccc(-c3cccc(F)c3)c2)CC1)c1ccccc1.
What is the InChIKey of propan-2-yl 5-[4-[3-(3-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate?
The InChIKey is FRQVICGYNWRKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O2/c1-24(2)36-30(35)31(3,27-12-5-4-6-13-27)16-9-17-33-18-20-34(21-19-33)29-15-8-11-26(23-29)25-10-7-14-28(32)22-25/h4-8,10-15,22-24H,9,16-21H2,1-3H3.
What are the key properties of propan-2-yl 5-[4-[3-(3-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate?
propan-2-yl 5-[4-[3-(3-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate has a molecular weight of 488.65 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[4-[3-(3-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate is sourced from PubChem (CID 90923403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).