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

C27H31F4N3O3 — CID 28959946

IUPAC2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H31F4N3O3/c28-23-5-7-24(8-6-23)33-15-13-32(14-16-33)11-9-21-18-34(12-10-20(21)17-25(35)36)26(37)19-1-3-22(4-2-19)27(29,30)31/h1-8,20-21H,9-18H2,(H,35,36)/t20-,21-/m0/s1
InChIKeyYAWZPZOYXOCGFZ-SFTDATJTSA-N
MW521.56 g/mol
LogP4.61
Rot. Bonds7

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

2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid (PubChem CID 28959946) has the molecular formula C27H31F4N3O3 and a molecular weight of 521.56 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
PubChem CID28959946
Molecular FormulaC27H31F4N3O3
Molecular Weight521.56 g/mol
Exact Mass521.23
IUPAC Name2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H31F4N3O3/c28-23-5-7-24(8-6-23)33-15-13-32(14-16-33)11-9-21-18-34(12-10-20(21)17-25(35)36)26(37)19-1-3-22(4-2-19)27(29,30)31/h1-8,20-21H,9-18H2,(H,35,36)/t20-,21-/m0/s1
InChIKeyYAWZPZOYXOCGFZ-SFTDATJTSA-N
XLogP4.61
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid (CID 28959946) is 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
The InChIKey is YAWZPZOYXOCGFZ-SFTDATJTSA-N. The full InChI is InChI=1S/C27H31F4N3O3/c28-23-5-7-24(8-6-23)33-15-13-32(14-16-33)11-9-21-18-34(12-10-20(21)17-25(35)36)26(37)19-1-3-22(4-2-19)27(29,30)31/h1-8,20-21H,9-18H2,(H,35,36)/t20-,21-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid has a molecular weight of 521.56 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).