2-[4-[(R)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid

C18H23F3N2O2 — CID 25063655

IUPAC2-[4-[(R)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid
SMILESCC1CN([C@@H](c2cccc(C(F)(F)F)c2)C2CC2)CCN1CC(=O)O
InChIInChI=1S/C18H23F3N2O2/c1-12-10-23(8-7-22(12)11-16(24)25)17(13-5-6-13)14-3-2-4-15(9-14)18(19,20)21/h2-4,9,12-13,17H,5-8,10-11H2,1H3,(H,24,25)/t12?,17-/m1/s1
InChIKeyBHYTUTVYZHKTTJ-RGUGMKFQSA-N
MW356.39 g/mol
LogP3.25
Rot. Bonds5

About 2-[4-[(R)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid

2-[4-[(R)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid (PubChem CID 25063655) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-[4-[(R)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(R)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid
PubChem CID25063655
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name2-[4-[(R)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid
SMILESCC1CN([C@@H](c2cccc(C(F)(F)F)c2)C2CC2)CCN1CC(=O)O
InChIInChI=1S/C18H23F3N2O2/c1-12-10-23(8-7-22(12)11-16(24)25)17(13-5-6-13)14-3-2-4-15(9-14)18(19,20)21/h2-4,9,12-13,17H,5-8,10-11H2,1H3,(H,24,25)/t12?,17-/m1/s1
InChIKeyBHYTUTVYZHKTTJ-RGUGMKFQSA-N
XLogP3.25
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(R)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(R)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid (CID 25063655) is 2-[4-[(R)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(R)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(R)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid is CC1CN([C@@H](c2cccc(C(F)(F)F)c2)C2CC2)CCN1CC(=O)O.
What is the InChIKey of 2-[4-[(R)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid?
The InChIKey is BHYTUTVYZHKTTJ-RGUGMKFQSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-12-10-23(8-7-22(12)11-16(24)25)17(13-5-6-13)14-3-2-4-15(9-14)18(19,20)21/h2-4,9,12-13,17H,5-8,10-11H2,1H3,(H,24,25)/t12?,17-/m1/s1.
What are the key properties of 2-[4-[(R)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid?
2-[4-[(R)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid has a molecular weight of 356.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(R)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]acetic acid is sourced from PubChem (CID 25063655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).