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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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).