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

C31H35F3N2O2 — CID 91108888

IUPACethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
SMILESCCOC(=O)C(C)(CCCN1CCN(c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CC1)c1ccccc1
InChIInChI=1S/C31H35F3N2O2/c1-3-38-29(37)30(2,26-10-5-4-6-11-26)17-8-18-35-19-21-36(22-20-35)28-15-13-24(14-16-28)25-9-7-12-27(23-25)31(32,33)34/h4-7,9-16,23H,3,8,17-22H2,1-2H3
InChIKeyWEPJHSIMMCAEOZ-UHFFFAOYSA-N
MW524.63 g/mol
LogP6.80
Rot. Bonds9

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

ethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate (PubChem CID 91108888) has the molecular formula C31H35F3N2O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is ethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
PubChem CID91108888
Molecular FormulaC31H35F3N2O2
Molecular Weight524.63 g/mol
Exact Mass524.27
IUPAC Nameethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
SMILESCCOC(=O)C(C)(CCCN1CCN(c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CC1)c1ccccc1
InChIInChI=1S/C31H35F3N2O2/c1-3-38-29(37)30(2,26-10-5-4-6-11-26)17-8-18-35-19-21-36(22-20-35)28-15-13-24(14-16-28)25-9-7-12-27(23-25)31(32,33)34/h4-7,9-16,23H,3,8,17-22H2,1-2H3
InChIKeyWEPJHSIMMCAEOZ-UHFFFAOYSA-N
XLogP6.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US9802924, Entry 29
CID 86272661
4-Methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid
CID 25267637
US9802924, Entry 45
CID 86273382
US9802924, Entry 46
CID 86273383
Isonipecotic acid, 4-phenyl-1-(p-(4-(4-phenyl-1,2,5,6-tetrahydro-1-pyridyl)butyryl)phenyl)-, ethyl ester
CID 59335
Frabuprofen hydrochloride
CID 204090
Frabuprofen
CID 204091
3,3-Diphenyl-5-[(4-phenylpiperazin-1-yl)methyl]oxolan-2-one;hydrochloride
CID 45262156
3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl adamantane-1-carboxylate;hydrochloride
CID 45262422
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;hydrochloride
CID 45262430
[(3S)-5-[(1S,4aR,5S,8aR)-5,8a-dimethyl-2-methylidene-5-[4-(4-methylphenyl)piperazine-1-carbonyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 70696652
Anileridine N-TFA
CID 91752733

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate?
The IUPAC name of ethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate (CID 91108888) is ethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate.
What is the SMILES notation for ethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate?
The canonical SMILES for ethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate is CCOC(=O)C(C)(CCCN1CCN(c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CC1)c1ccccc1.
What is the InChIKey of ethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate?
The InChIKey is WEPJHSIMMCAEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N2O2/c1-3-38-29(37)30(2,26-10-5-4-6-11-26)17-8-18-35-19-21-36(22-20-35)28-15-13-24(14-16-28)25-9-7-12-27(23-25)31(32,33)34/h4-7,9-16,23H,3,8,17-22H2,1-2H3.
What are the key properties of ethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate?
ethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate has a molecular weight of 524.63 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-phenyl-5-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate is sourced from PubChem (CID 91108888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).