4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]phenyl]pentanoic acid

C33H32F9NO2 — CID 25268344

IUPAC4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCCC(C(F)(F)F)N2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C33H32F9NO2/c1-19(2)14-27(30(44)45)23-15-22(21-8-12-26(13-9-21)32(37,38)39)16-24(17-23)28-4-3-5-29(33(40,41)42)43(28)18-20-6-10-25(11-7-20)31(34,35)36/h6-13,15-17,19,27-29H,3-5,14,18H2,1-2H3,(H,44,45)
InChIKeyJLEFBWTXRGSWQF-UHFFFAOYSA-N
MW645.61 g/mol
LogP10.26
Rot. Bonds8

About 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]phenyl]pentanoic acid

4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]phenyl]pentanoic acid (PubChem CID 25268344) has the molecular formula C33H32F9NO2 and a molecular weight of 645.61 g/mol. Its IUPAC name is 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]phenyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]phenyl]pentanoic acid
PubChem CID25268344
Molecular FormulaC33H32F9NO2
Molecular Weight645.61 g/mol
Exact Mass645.23
IUPAC Name4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCCC(C(F)(F)F)N2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C33H32F9NO2/c1-19(2)14-27(30(44)45)23-15-22(21-8-12-26(13-9-21)32(37,38)39)16-24(17-23)28-4-3-5-29(33(40,41)42)43(28)18-20-6-10-25(11-7-20)31(34,35)36/h6-13,15-17,19,27-29H,3-5,14,18H2,1-2H3,(H,44,45)
InChIKeyJLEFBWTXRGSWQF-UHFFFAOYSA-N
XLogP10.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.61
LogP ≤ 510.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]phenyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]phenyl]pentanoic acid (CID 25268344) is 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]phenyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]phenyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]phenyl]pentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCCC(C(F)(F)F)N2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]phenyl]pentanoic acid?
The InChIKey is JLEFBWTXRGSWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F9NO2/c1-19(2)14-27(30(44)45)23-15-22(21-8-12-26(13-9-21)32(37,38)39)16-24(17-23)28-4-3-5-29(33(40,41)42)43(28)18-20-6-10-25(11-7-20)31(34,35)36/h6-13,15-17,19,27-29H,3-5,14,18H2,1-2H3,(H,44,45).
What are the key properties of 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]phenyl]pentanoic acid?
4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]phenyl]pentanoic acid has a molecular weight of 645.61 g/mol, XLogP of 10.26, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]phenyl]pentanoic acid is sourced from PubChem (CID 25268344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).