4-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]cyclohexane-1-carboxylic acid

C19H23F4NO3 — CID 134135468

IUPAC4-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C2CCN(c3cc(OC(F)(F)F)ccc3F)CC2)CC1
InChIInChI=1S/C19H23F4NO3/c20-16-6-5-15(27-19(21,22)23)11-17(16)24-9-7-13(8-10-24)12-1-3-14(4-2-12)18(25)26/h5-6,11-14H,1-4,7-10H2,(H,25,26)
InChIKeyQGWKREOBRUYESR-UHFFFAOYSA-N
MW389.39 g/mol
LogP4.83
Rot. Bonds4

About 4-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]cyclohexane-1-carboxylic acid

4-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]cyclohexane-1-carboxylic acid (PubChem CID 134135468) has the molecular formula C19H23F4NO3 and a molecular weight of 389.39 g/mol. Its IUPAC name is 4-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]cyclohexane-1-carboxylic acid
PubChem CID134135468
Molecular FormulaC19H23F4NO3
Molecular Weight389.39 g/mol
Exact Mass389.16
IUPAC Name4-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C2CCN(c3cc(OC(F)(F)F)ccc3F)CC2)CC1
InChIInChI=1S/C19H23F4NO3/c20-16-6-5-15(27-19(21,22)23)11-17(16)24-9-7-13(8-10-24)12-1-3-14(4-2-12)18(25)26/h5-6,11-14H,1-4,7-10H2,(H,25,26)
InChIKeyQGWKREOBRUYESR-UHFFFAOYSA-N
XLogP4.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]cyclohexane-1-carboxylic acid (CID 134135468) is 4-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C2CCN(c3cc(OC(F)(F)F)ccc3F)CC2)CC1.
What is the InChIKey of 4-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]cyclohexane-1-carboxylic acid?
The InChIKey is QGWKREOBRUYESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F4NO3/c20-16-6-5-15(27-19(21,22)23)11-17(16)24-9-7-13(8-10-24)12-1-3-14(4-2-12)18(25)26/h5-6,11-14H,1-4,7-10H2,(H,25,26).
What are the key properties of 4-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]cyclohexane-1-carboxylic acid?
4-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]cyclohexane-1-carboxylic acid has a molecular weight of 389.39 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 134135468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).