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

C30H37F6NO2 — CID 25229643

IUPAC4-methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CCN1C(c2cc(-c3ccc(C(F)(F)F)cc3)cc(C(CC(C)C)C(=O)O)c2)CCCC1C(F)(F)F
InChIInChI=1S/C30H37F6NO2/c1-18(2)12-13-37-26(6-5-7-27(37)30(34,35)36)23-16-21(20-8-10-24(11-9-20)29(31,32)33)15-22(17-23)25(28(38)39)14-19(3)4/h8-11,15-19,25-27H,5-7,12-14H2,1-4H3,(H,38,39)
InChIKeyIZWHTJXZKINZHW-UHFFFAOYSA-N
MW557.62 g/mol
LogP9.09
Rot. Bonds9

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

4-methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 25229643) has the molecular formula C30H37F6NO2 and a molecular weight of 557.62 g/mol. Its IUPAC name is 4-methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
PubChem CID25229643
Molecular FormulaC30H37F6NO2
Molecular Weight557.62 g/mol
Exact Mass557.27
IUPAC Name4-methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CCN1C(c2cc(-c3ccc(C(F)(F)F)cc3)cc(C(CC(C)C)C(=O)O)c2)CCCC1C(F)(F)F
InChIInChI=1S/C30H37F6NO2/c1-18(2)12-13-37-26(6-5-7-27(37)30(34,35)36)23-16-21(20-8-10-24(11-9-20)29(31,32)33)15-22(17-23)25(28(38)39)14-19(3)4/h8-11,15-19,25-27H,5-7,12-14H2,1-4H3,(H,38,39)
InChIKeyIZWHTJXZKINZHW-UHFFFAOYSA-N
XLogP9.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 59.09
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-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 25229643) is 4-methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is CC(C)CCN1C(c2cc(-c3ccc(C(F)(F)F)cc3)cc(C(CC(C)C)C(=O)O)c2)CCCC1C(F)(F)F.
What is the InChIKey of 4-methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The InChIKey is IZWHTJXZKINZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F6NO2/c1-18(2)12-13-37-26(6-5-7-27(37)30(34,35)36)23-16-21(20-8-10-24(11-9-20)29(31,32)33)15-22(17-23)25(28(38)39)14-19(3)4/h8-11,15-19,25-27H,5-7,12-14H2,1-4H3,(H,38,39).
What are the key properties of 4-methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
4-methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid has a molecular weight of 557.62 g/mol, XLogP of 9.09, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 25229643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).