2-[(3R,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate

C26H31F3N4O3 — CID 28960055

IUPAC2-[(3R,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate
SMILESO=C([O-])C[C@@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1CC[NH+]1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H31F3N4O3/c27-26(28,29)22-6-4-19(5-7-22)25(36)33-12-9-20(17-24(34)35)21(18-33)8-11-31-13-15-32(16-14-31)23-3-1-2-10-30-23/h1-7,10,20-21H,8-9,11-18H2,(H,34,35)/t20-,21-/m0/s1
InChIKeyXILVLSKAWZCYJF-SFTDATJTSA-N
MW504.55 g/mol
LogP1.11
Rot. Bonds7

About 2-[(3R,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate

2-[(3R,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate (PubChem CID 28960055) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate
PubChem CID28960055
Molecular FormulaC26H31F3N4O3
Molecular Weight504.55 g/mol
Exact Mass504.23
IUPAC Name2-[(3R,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate
SMILESO=C([O-])C[C@@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1CC[NH+]1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H31F3N4O3/c27-26(28,29)22-6-4-19(5-7-22)25(36)33-12-9-20(17-24(34)35)21(18-33)8-11-31-13-15-32(16-14-31)23-3-1-2-10-30-23/h1-7,10,20-21H,8-9,11-18H2,(H,34,35)/t20-,21-/m0/s1
InChIKeyXILVLSKAWZCYJF-SFTDATJTSA-N
XLogP1.11
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate
CID 25312574
2-[(3R,4S)-1-(furan-2-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate
CID 25313329
(4-pyridin-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950861
2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate
CID 25312874
2-[(3S,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
CID 162813269
2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate
CID 28959673
2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 28959591
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetate
CID 28959966
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 162813516
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 25313142
[3,5-bis(trifluoromethyl)phenyl]-[3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-1-yl]methanone
CID 87993023

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate?
The IUPAC name of 2-[(3R,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate (CID 28960055) is 2-[(3R,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate?
The canonical SMILES for 2-[(3R,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate is O=C([O-])C[C@@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1CC[NH+]1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[(3R,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate?
The InChIKey is XILVLSKAWZCYJF-SFTDATJTSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c27-26(28,29)22-6-4-19(5-7-22)25(36)33-12-9-20(17-24(34)35)21(18-33)8-11-31-13-15-32(16-14-31)23-3-1-2-10-30-23/h1-7,10,20-21H,8-9,11-18H2,(H,34,35)/t20-,21-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate?
2-[(3R,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate has a molecular weight of 504.55 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 28960055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).