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

C24H28F3NO2 — CID 70264541

IUPAC(2R)-4-methyl-2-[3-piperidin-3-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCCNC2)c1
InChIInChI=1S/C24H28F3NO2/c1-15(2)10-22(23(29)30)20-12-18(11-19(13-20)17-4-3-9-28-14-17)16-5-7-21(8-6-16)24(25,26)27/h5-8,11-13,15,17,22,28H,3-4,9-10,14H2,1-2H3,(H,29,30)
InChIKeyHPBFIACVOSUZNP-UHFFFAOYSA-N
MW419.49 g/mol
LogP6.05
Rot. Bonds6

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

(2R)-4-methyl-2-[3-piperidin-3-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 70264541) has the molecular formula C24H28F3NO2 and a molecular weight of 419.49 g/mol. Its IUPAC name is (2R)-4-methyl-2-[3-piperidin-3-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[3-piperidin-3-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
PubChem CID70264541
Molecular FormulaC24H28F3NO2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name(2R)-4-methyl-2-[3-piperidin-3-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCCNC2)c1
InChIInChI=1S/C24H28F3NO2/c1-15(2)10-22(23(29)30)20-12-18(11-19(13-20)17-4-3-9-28-14-17)16-5-7-21(8-6-16)24(25,26)27/h5-8,11-13,15,17,22,28H,3-4,9-10,14H2,1-2H3,(H,29,30)
InChIKeyHPBFIACVOSUZNP-UHFFFAOYSA-N
XLogP6.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[3-piperidin-3-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[3-piperidin-3-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 70264541) is (2R)-4-methyl-2-[3-piperidin-3-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[3-piperidin-3-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[3-piperidin-3-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCCNC2)c1.
What is the InChIKey of (2R)-4-methyl-2-[3-piperidin-3-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The InChIKey is HPBFIACVOSUZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO2/c1-15(2)10-22(23(29)30)20-12-18(11-19(13-20)17-4-3-9-28-14-17)16-5-7-21(8-6-16)24(25,26)27/h5-8,11-13,15,17,22,28H,3-4,9-10,14H2,1-2H3,(H,29,30).
What are the key properties of (2R)-4-methyl-2-[3-piperidin-3-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
(2R)-4-methyl-2-[3-piperidin-3-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid has a molecular weight of 419.49 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[3-piperidin-3-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 70264541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).