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

C33H31F10NO2 — CID 25269764

IUPAC2-[3-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCC(C(F)(F)F)N(Cc3cc(F)cc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C33H31F10NO2/c1-18(2)9-28(30(45)46)24-13-22(20-3-6-25(7-4-20)31(35,36)37)12-23(14-24)21-5-8-29(33(41,42)43)44(17-21)16-19-10-26(32(38,39)40)15-27(34)11-19/h3-4,6-7,10-15,18,21,28-29H,5,8-9,16-17H2,1-2H3,(H,45,46)
InChIKeyWXRQEMDNERNKID-UHFFFAOYSA-N
MW663.60 g/mol
LogP10.06
Rot. Bonds8

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

2-[3-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 25269764) has the molecular formula C33H31F10NO2 and a molecular weight of 663.60 g/mol. Its IUPAC name is 2-[3-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID25269764
Molecular FormulaC33H31F10NO2
Molecular Weight663.60 g/mol
Exact Mass663.22
IUPAC Name2-[3-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCC(C(F)(F)F)N(Cc3cc(F)cc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C33H31F10NO2/c1-18(2)9-28(30(45)46)24-13-22(20-3-6-25(7-4-20)31(35,36)37)12-23(14-24)21-5-8-29(33(41,42)43)44(17-21)16-19-10-26(32(38,39)40)15-27(34)11-19/h3-4,6-7,10-15,18,21,28-29H,5,8-9,16-17H2,1-2H3,(H,45,46)
InChIKeyWXRQEMDNERNKID-UHFFFAOYSA-N
XLogP10.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.60
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 25269764) is 2-[3-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCC(C(F)(F)F)N(Cc3cc(F)cc(C(F)(F)F)c3)C2)c1.
What is the InChIKey of 2-[3-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is WXRQEMDNERNKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F10NO2/c1-18(2)9-28(30(45)46)24-13-22(20-3-6-25(7-4-20)31(35,36)37)12-23(14-24)21-5-8-29(33(41,42)43)44(17-21)16-19-10-26(32(38,39)40)15-27(34)11-19/h3-4,6-7,10-15,18,21,28-29H,5,8-9,16-17H2,1-2H3,(H,45,46).
What are the key properties of 2-[3-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 663.60 g/mol, XLogP of 10.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 25269764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).