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

C25H30F3NO2 — CID 66698265

IUPACmethyl 4-methyl-2-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
SMILESCOC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCNCC2)c1
InChIInChI=1S/C25H30F3NO2/c1-16(2)12-23(24(30)31-3)21-14-19(13-20(15-21)18-8-10-29-11-9-18)17-4-6-22(7-5-17)25(26,27)28/h4-7,13-16,18,23,29H,8-12H2,1-3H3
InChIKeyVGZANZJKKLRHIC-UHFFFAOYSA-N
MW433.51 g/mol
LogP6.14
Rot. Bonds6

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

methyl 4-methyl-2-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate (PubChem CID 66698265) has the molecular formula C25H30F3NO2 and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl 4-methyl-2-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
PubChem CID66698265
Molecular FormulaC25H30F3NO2
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Namemethyl 4-methyl-2-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
SMILESCOC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCNCC2)c1
InChIInChI=1S/C25H30F3NO2/c1-16(2)12-23(24(30)31-3)21-14-19(13-20(15-21)18-8-10-29-11-9-18)17-4-6-22(7-5-17)25(26,27)28/h4-7,13-16,18,23,29H,8-12H2,1-3H3
InChIKeyVGZANZJKKLRHIC-UHFFFAOYSA-N
XLogP6.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Fluoromethylphenidate
CID 52944002
Methylnaphthidate
CID 9817261
(+/-)-threo-4'-Ethylmethylphenidate
CID 52947243
(+/-)-threo-4-Methylmethylphenidate (hydrochloride)
CID 45259415
Ethyl 4-naphthalen-2-ylpiperidine-4-carboxylate;hydrochloride
CID 52942690
4-Methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 71451159
Methyl 2-naphthalen-2-yl-2-piperidin-2-ylacetate
CID 49823708
(+/-)-threo-3'',5''-Dimethylmethylphenidate
CID 52946039
(R)-methyl 2-((R)-piperidin-2-yl)-2-(4-(trifluoromethyl)phenyl)acetate
CID 11833532
Erythro-4-methylmethylphenidate
CID 44296147
methyl (2S)-2-(4-fluorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
CID 45259427
methyl (2S)-2-(3-fluorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
CID 45263961

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
The IUPAC name of methyl 4-methyl-2-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate (CID 66698265) is methyl 4-methyl-2-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate is COC(=O)C(CC(C)C)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCNCC2)c1.
What is the InChIKey of methyl 4-methyl-2-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
The InChIKey is VGZANZJKKLRHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO2/c1-16(2)12-23(24(30)31-3)21-14-19(13-20(15-21)18-8-10-29-11-9-18)17-4-6-22(7-5-17)25(26,27)28/h4-7,13-16,18,23,29H,8-12H2,1-3H3.
What are the key properties of methyl 4-methyl-2-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
methyl 4-methyl-2-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate has a molecular weight of 433.51 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate is sourced from PubChem (CID 66698265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).