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

C27H32F3N3O3 — CID 25313320

IUPAC2-[(3R,4S)-1-benzoyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccccc2)C[C@@H]1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H32F3N3O3/c28-27(29,30)23-7-4-8-24(18-23)32-15-13-31(14-16-32)11-9-22-19-33(12-10-21(22)17-25(34)35)26(36)20-5-2-1-3-6-20/h1-8,18,21-22H,9-17,19H2,(H,34,35)/t21-,22-/m0/s1
InChIKeyDPJXVWHMPBCZSW-VXKWHMMOSA-N
MW503.57 g/mol
LogP4.47
Rot. Bonds7

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

2-[(3R,4S)-1-benzoyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 25313320) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is 2-[(3R,4S)-1-benzoyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-benzoyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID25313320
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Name2-[(3R,4S)-1-benzoyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccccc2)C[C@@H]1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H32F3N3O3/c28-27(29,30)23-7-4-8-24(18-23)32-15-13-31(14-16-32)11-9-22-19-33(12-10-21(22)17-25(34)35)26(36)20-5-2-1-3-6-20/h1-8,18,21-22H,9-17,19H2,(H,34,35)/t21-,22-/m0/s1
InChIKeyDPJXVWHMPBCZSW-VXKWHMMOSA-N
XLogP4.47
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Fluorophenyl 4-[3-(trifluoromethyl)phenyl]piperazinyl ketone
CID 1053124
1-(3-Fluorobenzoyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 1320167
Piperidin-1-yl-{3-[4-(3-trifluoromethyl-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 10717561
1-[(1-Benzoyl-3-piperidinyl)carbonyl]-4-phenylpiperazine
CID 4209676
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3,4-dihydroisoquinolin-1-one
CID 44582489
(3-Fluorophenyl){3-[(4-phenylpiperazin-1-yl)carbonyl]piperidin-1-yl}methanone
CID 3482073
(2-Fluorophenyl){3-[(4-phenylpiperazin-1-yl)carbonyl]piperidin-1-yl}methanone
CID 3820047
[1-(4-Fluorobenzoyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3779667
2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 28960129
Piperidine, 1-(4-fluorobenzoyl)-4-(2-(4-(4-fluorophenyl)-1-piperazinyl)ethyl)-, dihydrochloride
CID 3042354
Phenyl 4-[3-(trifluoromethyl)phenyl]piperazinyl ketone
CID 3367681
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313281

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-benzoyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-benzoyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (CID 25313320) is 2-[(3R,4S)-1-benzoyl-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-benzoyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-benzoyl-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)c2ccccc2)C[C@@H]1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[(3R,4S)-1-benzoyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is DPJXVWHMPBCZSW-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c28-27(29,30)23-7-4-8-24(18-23)32-15-13-31(14-16-32)11-9-22-19-33(12-10-21(22)17-25(34)35)26(36)20-5-2-1-3-6-20/h1-8,18,21-22H,9-17,19H2,(H,34,35)/t21-,22-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-benzoyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-benzoyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 503.57 g/mol, XLogP of 4.47, 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-benzoyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25313320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).