2-[3-[1-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)piperidin-2-yl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-4-methylpentanoic acid

C34H39F6NO3 — CID 159060768

IUPAC2-[3-[1-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)piperidin-2-yl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-4-methylpentanoic acid
SMILESCOc1ccc(CN2C(c3cc(C(CC(C)C)C(=O)O)cc(C4C=CC(C(F)(F)F)=CC4C)c3)CCCC2C(F)(F)F)cc1
InChIInChI=1S/C34H39F6NO3/c1-20(2)14-29(32(42)43)24-16-23(28-13-10-26(15-21(28)3)33(35,36)37)17-25(18-24)30-6-5-7-31(34(38,39)40)41(30)19-22-8-11-27(44-4)12-9-22/h8-13,15-18,20-21,28-31H,5-7,14,19H2,1-4H3,(H,42,43)
InChIKeyJYKZXKAFXJHTEX-UHFFFAOYSA-N
MW623.68 g/mol
LogP9.35
Rot. Bonds9

About 2-[3-[1-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)piperidin-2-yl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-4-methylpentanoic acid

2-[3-[1-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)piperidin-2-yl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-4-methylpentanoic acid (PubChem CID 159060768) has the molecular formula C34H39F6NO3 and a molecular weight of 623.68 g/mol. Its IUPAC name is 2-[3-[1-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)piperidin-2-yl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-[1-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)piperidin-2-yl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-4-methylpentanoic acid
PubChem CID159060768
Molecular FormulaC34H39F6NO3
Molecular Weight623.68 g/mol
Exact Mass623.28
IUPAC Name2-[3-[1-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)piperidin-2-yl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-4-methylpentanoic acid
SMILESCOc1ccc(CN2C(c3cc(C(CC(C)C)C(=O)O)cc(C4C=CC(C(F)(F)F)=CC4C)c3)CCCC2C(F)(F)F)cc1
InChIInChI=1S/C34H39F6NO3/c1-20(2)14-29(32(42)43)24-16-23(28-13-10-26(15-21(28)3)33(35,36)37)17-25(18-24)30-6-5-7-31(34(38,39)40)41(30)19-22-8-11-27(44-4)12-9-22/h8-13,15-18,20-21,28-31H,5-7,14,19H2,1-4H3,(H,42,43)
InChIKeyJYKZXKAFXJHTEX-UHFFFAOYSA-N
XLogP9.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.68
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-[1-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)piperidin-2-yl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)piperidin-2-yl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-[1-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)piperidin-2-yl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-4-methylpentanoic acid (CID 159060768) is 2-[3-[1-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)piperidin-2-yl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-[1-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)piperidin-2-yl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-[1-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)piperidin-2-yl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-4-methylpentanoic acid is COc1ccc(CN2C(c3cc(C(CC(C)C)C(=O)O)cc(C4C=CC(C(F)(F)F)=CC4C)c3)CCCC2C(F)(F)F)cc1.
What is the InChIKey of 2-[3-[1-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)piperidin-2-yl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-4-methylpentanoic acid?
The InChIKey is JYKZXKAFXJHTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F6NO3/c1-20(2)14-29(32(42)43)24-16-23(28-13-10-26(15-21(28)3)33(35,36)37)17-25(18-24)30-6-5-7-31(34(38,39)40)41(30)19-22-8-11-27(44-4)12-9-22/h8-13,15-18,20-21,28-31H,5-7,14,19H2,1-4H3,(H,42,43).
What are the key properties of 2-[3-[1-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)piperidin-2-yl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-4-methylpentanoic acid?
2-[3-[1-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)piperidin-2-yl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-4-methylpentanoic acid has a molecular weight of 623.68 g/mol, XLogP of 9.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)piperidin-2-yl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 159060768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).