3-[4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride

C20H27ClF3N3O3 — CID 22075078

IUPAC3-[4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1ccc(C2CNC(=O)N2CCC2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H26F3N3O3.ClH/c21-20(22,23)16-11-14(2-4-18(27)28)1-3-15(16)17-12-25-19(29)26(17)10-7-13-5-8-24-9-6-13;/h1,3,11,13,17,24H,2,4-10,12H2,(H,25,29)(H,27,28);1H
InChIKeyCWJAONWYYMTPQQ-UHFFFAOYSA-N
MW449.90 g/mol
LogP3.60
Rot. Bonds7

About 3-[4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride

3-[4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride (PubChem CID 22075078) has the molecular formula C20H27ClF3N3O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is 3-[4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
PubChem CID22075078
Molecular FormulaC20H27ClF3N3O3
Molecular Weight449.90 g/mol
Exact Mass449.17
IUPAC Name3-[4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1ccc(C2CNC(=O)N2CCC2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H26F3N3O3.ClH/c21-20(22,23)16-11-14(2-4-18(27)28)1-3-15(16)17-12-25-19(29)26(17)10-7-13-5-8-24-9-6-13;/h1,3,11,13,17,24H,2,4-10,12H2,(H,25,29)(H,27,28);1H
InChIKeyCWJAONWYYMTPQQ-UHFFFAOYSA-N
XLogP3.60
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride (CID 22075078) is 3-[4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride is Cl.O=C(O)CCc1ccc(C2CNC(=O)N2CCC2CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride?
The InChIKey is CWJAONWYYMTPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3.ClH/c21-20(22,23)16-11-14(2-4-18(27)28)1-3-15(16)17-12-25-19(29)26(17)10-7-13-5-8-24-9-6-13;/h1,3,11,13,17,24H,2,4-10,12H2,(H,25,29)(H,27,28);1H.
What are the key properties of 3-[4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride?
3-[4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride has a molecular weight of 449.90 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 22075078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).