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

C32H29F10NO2 — CID 71456488

IUPAC2-[3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-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(c3cc(F)cc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C32H29F10NO2/c1-17(2)9-27(29(44)45)22-11-20(18-3-6-23(7-4-18)30(34,35)36)10-21(12-22)19-5-8-28(32(40,41)42)43(16-19)26-14-24(31(37,38)39)13-25(33)15-26/h3-4,6-7,10-15,17,19,27-28H,5,8-9,16H2,1-2H3,(H,44,45)
InChIKeyCHCUVCLMLYUPIN-UHFFFAOYSA-N
MW649.57 g/mol
LogP10.06
Rot. Bonds7

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

2-[3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 71456488) has the molecular formula C32H29F10NO2 and a molecular weight of 649.57 g/mol. Its IUPAC name is 2-[3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID71456488
Molecular FormulaC32H29F10NO2
Molecular Weight649.57 g/mol
Exact Mass649.20
IUPAC Name2-[3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-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(c3cc(F)cc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C32H29F10NO2/c1-17(2)9-27(29(44)45)22-11-20(18-3-6-23(7-4-18)30(34,35)36)10-21(12-22)19-5-8-28(32(40,41)42)43(16-19)26-14-24(31(37,38)39)13-25(33)15-26/h3-4,6-7,10-15,17,19,27-28H,5,8-9,16H2,1-2H3,(H,44,45)
InChIKeyCHCUVCLMLYUPIN-UHFFFAOYSA-N
XLogP10.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.57
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]-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]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 71456488) is 2-[3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-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]-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]-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(c3cc(F)cc(C(F)(F)F)c3)C2)c1.
What is the InChIKey of 2-[3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is CHCUVCLMLYUPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F10NO2/c1-17(2)9-27(29(44)45)22-11-20(18-3-6-23(7-4-18)30(34,35)36)10-21(12-22)19-5-8-28(32(40,41)42)43(16-19)26-14-24(31(37,38)39)13-25(33)15-26/h3-4,6-7,10-15,17,19,27-28H,5,8-9,16H2,1-2H3,(H,44,45).
What are the key properties of 2-[3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 649.57 g/mol, XLogP of 10.06, 7 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]-6-(trifluoromethyl)piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 71456488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).