2-[2-[4-(trifluoromethyl)phenyl]-1-[1-[4-(trifluoromethyl)phenyl]but-3-enyl]piperidin-4-yl]acetic acid

C25H25F6NO2 — CID 11540333

IUPAC2-[2-[4-(trifluoromethyl)phenyl]-1-[1-[4-(trifluoromethyl)phenyl]but-3-enyl]piperidin-4-yl]acetic acid
SMILESC=CCC(c1ccc(C(F)(F)F)cc1)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H25F6NO2/c1-2-3-21(17-4-8-19(9-5-17)24(26,27)28)32-13-12-16(15-23(33)34)14-22(32)18-6-10-20(11-7-18)25(29,30)31/h2,4-11,16,21-22H,1,3,12-15H2,(H,33,34)
InChIKeyJCAQXWFBCDBKRB-UHFFFAOYSA-N
MW485.47 g/mol
LogP7.27
Rot. Bonds7

About 2-[2-[4-(trifluoromethyl)phenyl]-1-[1-[4-(trifluoromethyl)phenyl]but-3-enyl]piperidin-4-yl]acetic acid

2-[2-[4-(trifluoromethyl)phenyl]-1-[1-[4-(trifluoromethyl)phenyl]but-3-enyl]piperidin-4-yl]acetic acid (PubChem CID 11540333) has the molecular formula C25H25F6NO2 and a molecular weight of 485.47 g/mol. Its IUPAC name is 2-[2-[4-(trifluoromethyl)phenyl]-1-[1-[4-(trifluoromethyl)phenyl]but-3-enyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(trifluoromethyl)phenyl]-1-[1-[4-(trifluoromethyl)phenyl]but-3-enyl]piperidin-4-yl]acetic acid
PubChem CID11540333
Molecular FormulaC25H25F6NO2
Molecular Weight485.47 g/mol
Exact Mass485.18
IUPAC Name2-[2-[4-(trifluoromethyl)phenyl]-1-[1-[4-(trifluoromethyl)phenyl]but-3-enyl]piperidin-4-yl]acetic acid
SMILESC=CCC(c1ccc(C(F)(F)F)cc1)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H25F6NO2/c1-2-3-21(17-4-8-19(9-5-17)24(26,27)28)32-13-12-16(15-23(33)34)14-22(32)18-6-10-20(11-7-18)25(29,30)31/h2,4-11,16,21-22H,1,3,12-15H2,(H,33,34)
InChIKeyJCAQXWFBCDBKRB-UHFFFAOYSA-N
XLogP7.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(trifluoromethyl)phenyl]-1-[1-[4-(trifluoromethyl)phenyl]but-3-enyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[2-[4-(trifluoromethyl)phenyl]-1-[1-[4-(trifluoromethyl)phenyl]but-3-enyl]piperidin-4-yl]acetic acid (CID 11540333) is 2-[2-[4-(trifluoromethyl)phenyl]-1-[1-[4-(trifluoromethyl)phenyl]but-3-enyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(trifluoromethyl)phenyl]-1-[1-[4-(trifluoromethyl)phenyl]but-3-enyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(trifluoromethyl)phenyl]-1-[1-[4-(trifluoromethyl)phenyl]but-3-enyl]piperidin-4-yl]acetic acid is C=CCC(c1ccc(C(F)(F)F)cc1)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-[4-(trifluoromethyl)phenyl]-1-[1-[4-(trifluoromethyl)phenyl]but-3-enyl]piperidin-4-yl]acetic acid?
The InChIKey is JCAQXWFBCDBKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6NO2/c1-2-3-21(17-4-8-19(9-5-17)24(26,27)28)32-13-12-16(15-23(33)34)14-22(32)18-6-10-20(11-7-18)25(29,30)31/h2,4-11,16,21-22H,1,3,12-15H2,(H,33,34).
What are the key properties of 2-[2-[4-(trifluoromethyl)phenyl]-1-[1-[4-(trifluoromethyl)phenyl]but-3-enyl]piperidin-4-yl]acetic acid?
2-[2-[4-(trifluoromethyl)phenyl]-1-[1-[4-(trifluoromethyl)phenyl]but-3-enyl]piperidin-4-yl]acetic acid has a molecular weight of 485.47 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(trifluoromethyl)phenyl]-1-[1-[4-(trifluoromethyl)phenyl]but-3-enyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 11540333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).