5-[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenoxy]pentanoic acid;hydrochloride

C20H28ClF3N2O5 — CID 23035281

IUPAC5-[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenoxy]pentanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCOc1ccc(OCC(F)(F)F)c(C(=O)NCC2CCCCN2)c1
InChIInChI=1S/C20H27F3N2O5.ClH/c21-20(22,23)13-30-17-8-7-15(29-10-4-2-6-18(26)27)11-16(17)19(28)25-12-14-5-1-3-9-24-14;/h7-8,11,14,24H,1-6,9-10,12-13H2,(H,25,28)(H,26,27);1H
InChIKeyLVKHRLVJYZXCMI-UHFFFAOYSA-N
MW468.90 g/mol
LogP3.56
Rot. Bonds11

About 5-[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenoxy]pentanoic acid;hydrochloride

5-[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenoxy]pentanoic acid;hydrochloride (PubChem CID 23035281) has the molecular formula C20H28ClF3N2O5 and a molecular weight of 468.90 g/mol. Its IUPAC name is 5-[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenoxy]pentanoic acid;hydrochloride.

Molecular Properties

Compound Name5-[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenoxy]pentanoic acid;hydrochloride
PubChem CID23035281
Molecular FormulaC20H28ClF3N2O5
Molecular Weight468.90 g/mol
Exact Mass468.16
IUPAC Name5-[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenoxy]pentanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCOc1ccc(OCC(F)(F)F)c(C(=O)NCC2CCCCN2)c1
InChIInChI=1S/C20H27F3N2O5.ClH/c21-20(22,23)13-30-17-8-7-15(29-10-4-2-6-18(26)27)11-16(17)19(28)25-12-14-5-1-3-9-24-14;/h7-8,11,14,24H,1-6,9-10,12-13H2,(H,25,28)(H,26,27);1H
InChIKeyLVKHRLVJYZXCMI-UHFFFAOYSA-N
XLogP3.56
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenoxy]pentanoic acid;hydrochloride?
The IUPAC name of 5-[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenoxy]pentanoic acid;hydrochloride (CID 23035281) is 5-[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenoxy]pentanoic acid;hydrochloride.
What is the SMILES notation for 5-[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenoxy]pentanoic acid;hydrochloride?
The canonical SMILES for 5-[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenoxy]pentanoic acid;hydrochloride is Cl.O=C(O)CCCCOc1ccc(OCC(F)(F)F)c(C(=O)NCC2CCCCN2)c1.
What is the InChIKey of 5-[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenoxy]pentanoic acid;hydrochloride?
The InChIKey is LVKHRLVJYZXCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O5.ClH/c21-20(22,23)13-30-17-8-7-15(29-10-4-2-6-18(26)27)11-16(17)19(28)25-12-14-5-1-3-9-24-14;/h7-8,11,14,24H,1-6,9-10,12-13H2,(H,25,28)(H,26,27);1H.
What are the key properties of 5-[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenoxy]pentanoic acid;hydrochloride?
5-[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenoxy]pentanoic acid;hydrochloride has a molecular weight of 468.90 g/mol, XLogP of 3.56, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(piperidin-2-ylmethylcarbamoyl)-4-(2,2,2-trifluoroethoxy)phenoxy]pentanoic acid;hydrochloride is sourced from PubChem (CID 23035281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).