2-[(3R,4S)-1-acetyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid

C22H30F3N3O3 — CID 25313276

IUPAC2-[(3R,4S)-1-acetyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C22H30F3N3O3/c1-16(29)28-8-6-17(13-21(30)31)18(15-28)5-7-26-9-11-27(12-10-26)20-4-2-3-19(14-20)22(23,24)25/h2-4,14,17-18H,5-13,15H2,1H3,(H,30,31)/t17-,18-/m0/s1
InChIKeyUZHVQUUBJPJNKX-ROUUACIJSA-N
MW441.49 g/mol
LogP3.18
Rot. Bonds6

About 2-[(3R,4S)-1-acetyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-acetyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 25313276) has the molecular formula C22H30F3N3O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[(3R,4S)-1-acetyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-acetyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID25313276
Molecular FormulaC22H30F3N3O3
Molecular Weight441.49 g/mol
Exact Mass441.22
IUPAC Name2-[(3R,4S)-1-acetyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C22H30F3N3O3/c1-16(29)28-8-6-17(13-21(30)31)18(15-28)5-7-26-9-11-27(12-10-26)20-4-2-3-19(14-20)22(23,24)25/h2-4,14,17-18H,5-13,15H2,1H3,(H,30,31)/t17-,18-/m0/s1
InChIKeyUZHVQUUBJPJNKX-ROUUACIJSA-N
XLogP3.18
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-acetyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-acetyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (CID 25313276) is 2-[(3R,4S)-1-acetyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-acetyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-acetyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of 2-[(3R,4S)-1-acetyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is UZHVQUUBJPJNKX-ROUUACIJSA-N. The full InChI is InChI=1S/C22H30F3N3O3/c1-16(29)28-8-6-17(13-21(30)31)18(15-28)5-7-26-9-11-27(12-10-26)20-4-2-3-19(14-20)22(23,24)25/h2-4,14,17-18H,5-13,15H2,1H3,(H,30,31)/t17-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-acetyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-acetyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 441.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-acetyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25313276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).