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

C27H31F4N3O3 — CID 25313327

IUPAC2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H31F4N3O3/c28-23-6-4-19(5-7-23)26(37)34-11-9-20(16-25(35)36)21(18-34)8-10-32-12-14-33(15-13-32)24-3-1-2-22(17-24)27(29,30)31/h1-7,17,20-21H,8-16,18H2,(H,35,36)/t20-,21-/m0/s1
InChIKeyUNFGHXRDFYVNKF-SFTDATJTSA-N
MW521.56 g/mol
LogP4.61
Rot. Bonds7

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

2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 25313327) has the molecular formula C27H31F4N3O3 and a molecular weight of 521.56 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID25313327
Molecular FormulaC27H31F4N3O3
Molecular Weight521.56 g/mol
Exact Mass521.23
IUPAC Name2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H31F4N3O3/c28-23-6-4-19(5-7-23)26(37)34-11-9-20(16-25(35)36)21(18-34)8-10-32-12-14-33(15-13-32)24-3-1-2-22(17-24)27(29,30)31/h1-7,17,20-21H,8-16,18H2,(H,35,36)/t20-,21-/m0/s1
InChIKeyUNFGHXRDFYVNKF-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)-1-(4-fluorobenzoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (CID 25313327) is 2-[(3R,4S)-1-(4-fluorobenzoyl)-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-(4-fluorobenzoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(4-fluorobenzoyl)-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)c2ccc(F)cc2)C[C@@H]1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is UNFGHXRDFYVNKF-SFTDATJTSA-N. The full InChI is InChI=1S/C27H31F4N3O3/c28-23-6-4-19(5-7-23)26(37)34-11-9-20(16-25(35)36)21(18-34)8-10-32-12-14-33(15-13-32)24-3-1-2-22(17-24)27(29,30)31/h1-7,17,20-21H,8-16,18H2,(H,35,36)/t20-,21-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]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)-1-(4-fluorobenzoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25313327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).