2-[1-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclopentyl]acetic acid

C20H25F3N2O3 — CID 6735000

IUPAC2-[1-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)CCCC1
InChIInChI=1S/C20H25F3N2O3/c21-20(22,23)15-3-5-16(6-4-15)24-9-11-25(12-10-24)17(26)13-19(14-18(27)28)7-1-2-8-19/h3-6H,1-2,7-14H2,(H,27,28)
InChIKeyPSMYSLRBTHINJR-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.78
Rot. Bonds5

About 2-[1-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclopentyl]acetic acid

2-[1-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclopentyl]acetic acid (PubChem CID 6735000) has the molecular formula C20H25F3N2O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclopentyl]acetic acid
PubChem CID6735000
Molecular FormulaC20H25F3N2O3
Molecular Weight398.43 g/mol
Exact Mass398.18
IUPAC Name2-[1-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)CCCC1
InChIInChI=1S/C20H25F3N2O3/c21-20(22,23)15-3-5-16(6-4-15)24-9-11-25(12-10-24)17(26)13-19(14-18(27)28)7-1-2-8-19/h3-6H,1-2,7-14H2,(H,27,28)
InChIKeyPSMYSLRBTHINJR-UHFFFAOYSA-N
XLogP3.78
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclopentyl]acetic acid (CID 6735000) is 2-[1-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclopentyl]acetic acid is O=C(O)CC1(CC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)CCCC1.
What is the InChIKey of 2-[1-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclopentyl]acetic acid?
The InChIKey is PSMYSLRBTHINJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O3/c21-20(22,23)15-3-5-16(6-4-15)24-9-11-25(12-10-24)17(26)13-19(14-18(27)28)7-1-2-8-19/h3-6H,1-2,7-14H2,(H,27,28).
What are the key properties of 2-[1-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclopentyl]acetic acid?
2-[1-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclopentyl]acetic acid has a molecular weight of 398.43 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 6735000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).