2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid

C21H30F3NO2 — CID 142749390

IUPAC2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid
SMILESCCCCC(C(=O)O)C1CCN(CCCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H30F3NO2/c1-2-3-6-19(20(26)27)17-11-14-25(15-12-17)13-4-5-16-7-9-18(10-8-16)21(22,23)24/h7-10,17,19H,2-6,11-15H2,1H3,(H,26,27)
InChIKeyBURFKWLMRXZWKT-UHFFFAOYSA-N
MW385.47 g/mol
LogP5.24
Rot. Bonds9

About 2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid

2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid (PubChem CID 142749390) has the molecular formula C21H30F3NO2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid.

Molecular Properties

Compound Name2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid
PubChem CID142749390
Molecular FormulaC21H30F3NO2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC Name2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid
SMILESCCCCC(C(=O)O)C1CCN(CCCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H30F3NO2/c1-2-3-6-19(20(26)27)17-11-14-25(15-12-17)13-4-5-16-7-9-18(10-8-16)21(22,23)24/h7-10,17,19H,2-6,11-15H2,1H3,(H,26,27)
InChIKeyBURFKWLMRXZWKT-UHFFFAOYSA-N
XLogP5.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid?
The IUPAC name of 2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid (CID 142749390) is 2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid.
What is the SMILES notation for 2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid?
The canonical SMILES for 2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid is CCCCC(C(=O)O)C1CCN(CCCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid?
The InChIKey is BURFKWLMRXZWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3NO2/c1-2-3-6-19(20(26)27)17-11-14-25(15-12-17)13-4-5-16-7-9-18(10-8-16)21(22,23)24/h7-10,17,19H,2-6,11-15H2,1H3,(H,26,27).
What are the key properties of 2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid?
2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid has a molecular weight of 385.47 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid is sourced from PubChem (CID 142749390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).