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

C25H34F3N3O3 — CID 25313302

IUPAC2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CCC2)C[C@@H]1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H34F3N3O3/c26-25(27,28)21-5-2-6-22(16-21)30-13-11-29(12-14-30)9-7-20-17-31(24(34)18-3-1-4-18)10-8-19(20)15-23(32)33/h2,5-6,16,18-20H,1,3-4,7-15,17H2,(H,32,33)/t19-,20-/m0/s1
InChIKeyIZRSSFIWNAHVHN-PMACEKPBSA-N
MW481.56 g/mol
LogP3.96
Rot. Bonds7

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

2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 25313302) has the molecular formula C25H34F3N3O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID25313302
Molecular FormulaC25H34F3N3O3
Molecular Weight481.56 g/mol
Exact Mass481.26
IUPAC Name2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CCC2)C[C@@H]1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H34F3N3O3/c26-25(27,28)21-5-2-6-22(16-21)30-13-11-29(12-14-30)9-7-20-17-31(24(34)18-3-1-4-18)10-8-19(20)15-23(32)33/h2,5-6,16,18-20H,1,3-4,7-15,17H2,(H,32,33)/t19-,20-/m0/s1
InChIKeyIZRSSFIWNAHVHN-PMACEKPBSA-N
XLogP3.96
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.96
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-(cyclobutanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (CID 25313302) is 2-[(3R,4S)-1-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)C2CCC2)C[C@@H]1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is IZRSSFIWNAHVHN-PMACEKPBSA-N. The full InChI is InChI=1S/C25H34F3N3O3/c26-25(27,28)21-5-2-6-22(16-21)30-13-11-29(12-14-30)9-7-20-17-31(24(34)18-3-1-4-18)10-8-19(20)15-23(32)33/h2,5-6,16,18-20H,1,3-4,7-15,17H2,(H,32,33)/t19-,20-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 481.56 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25313302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).