methyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate

C30H33F3N2O2 — CID 90972319

IUPACmethyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
SMILESCOC(=O)C(C)(CCCN1CCN(c2cccc(-c3cccc(C(F)(F)F)c3)c2)CC1)c1ccccc1
InChIInChI=1S/C30H33F3N2O2/c1-29(28(36)37-2,25-11-4-3-5-12-25)15-8-16-34-17-19-35(20-18-34)27-14-7-10-24(22-27)23-9-6-13-26(21-23)30(31,32)33/h3-7,9-14,21-22H,8,15-20H2,1-2H3
InChIKeyXDHDKPHWFYPYPV-UHFFFAOYSA-N
MW510.60 g/mol
LogP6.41
Rot. Bonds8

About methyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate

methyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate (PubChem CID 90972319) has the molecular formula C30H33F3N2O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is methyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
PubChem CID90972319
Molecular FormulaC30H33F3N2O2
Molecular Weight510.60 g/mol
Exact Mass510.25
IUPAC Namemethyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
SMILESCOC(=O)C(C)(CCCN1CCN(c2cccc(-c3cccc(C(F)(F)F)c3)c2)CC1)c1ccccc1
InChIInChI=1S/C30H33F3N2O2/c1-29(28(36)37-2,25-11-4-3-5-12-25)15-8-16-34-17-19-35(20-18-34)27-14-7-10-24(22-27)23-9-6-13-26(21-23)30(31,32)33/h3-7,9-14,21-22H,8,15-20H2,1-2H3
InChIKeyXDHDKPHWFYPYPV-UHFFFAOYSA-N
XLogP6.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 15515475
ethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
CID 91108888
propyl 2-methyl-2-phenyl-5-[4-(3-phenylphenyl)piperazin-1-yl]pentanoate
CID 139943243
propan-2-yl 5-[4-[3-(3-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 90923403
propyl 2-methyl-5-[4-[3-(4-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91418187
propyl 5-[4-[3-(4-fluorophenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 91489162
propyl 5-[4-[3-(3-methoxyphenyl)phenyl]piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 91481806
methyl 2-ethyl-5-[4-[3-(4-methoxyphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 139943242
ethyl 2-ethyl-5-[4-[3-(3-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91085333
propan-2-yl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91415918
propyl 2-methyl-5-[4-[3-(2-methylphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 91501228
methyl 2-methyl-2-phenyl-5-[4-(4-pyridin-2-ylphenyl)piperazin-1-yl]pentanoate
CID 70150689

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate?
The IUPAC name of methyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate (CID 90972319) is methyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate.
What is the SMILES notation for methyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate?
The canonical SMILES for methyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate is COC(=O)C(C)(CCCN1CCN(c2cccc(-c3cccc(C(F)(F)F)c3)c2)CC1)c1ccccc1.
What is the InChIKey of methyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate?
The InChIKey is XDHDKPHWFYPYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O2/c1-29(28(36)37-2,25-11-4-3-5-12-25)15-8-16-34-17-19-35(20-18-34)27-14-7-10-24(22-27)23-9-6-13-26(21-23)30(31,32)33/h3-7,9-14,21-22H,8,15-20H2,1-2H3.
What are the key properties of methyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate?
methyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate has a molecular weight of 510.60 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate is sourced from PubChem (CID 90972319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).