2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C26H26F9NO2 — CID 11548534

IUPAC2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCCCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H26F9NO2/c1-2-3-21(19-14-18(25(30,31)32)8-9-20(19)26(33,34)35)36-11-10-15(13-23(37)38)12-22(36)16-4-6-17(7-5-16)24(27,28)29/h4-9,14-15,21-22H,2-3,10-13H2,1H3,(H,37,38)
InChIKeyGOBDYILSSSSESL-UHFFFAOYSA-N
MW555.48 g/mol
LogP8.51
Rot. Bonds7

About 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 11548534) has the molecular formula C26H26F9NO2 and a molecular weight of 555.48 g/mol. Its IUPAC name is 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID11548534
Molecular FormulaC26H26F9NO2
Molecular Weight555.48 g/mol
Exact Mass555.18
IUPAC Name2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCCCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H26F9NO2/c1-2-3-21(19-14-18(25(30,31)32)8-9-20(19)26(33,34)35)36-11-10-15(13-23(37)38)12-22(36)16-4-6-17(7-5-16)24(27,28)29/h4-9,14-15,21-22H,2-3,10-13H2,1H3,(H,37,38)
InChIKeyGOBDYILSSSSESL-UHFFFAOYSA-N
XLogP8.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.48
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 11548534) is 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is CCCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCC(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is GOBDYILSSSSESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F9NO2/c1-2-3-21(19-14-18(25(30,31)32)8-9-20(19)26(33,34)35)36-11-10-15(13-23(37)38)12-22(36)16-4-6-17(7-5-16)24(27,28)29/h4-9,14-15,21-22H,2-3,10-13H2,1H3,(H,37,38).
What are the key properties of 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 555.48 g/mol, XLogP of 8.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 11548534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).