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

C26H32F3N3O4S — CID 45360514

IUPAC2-[(3R,4S)-1-(benzenesulfonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H32F3N3O4S/c27-26(28,29)22-5-4-6-23(18-22)31-15-13-30(14-16-31)11-9-21-19-32(12-10-20(21)17-25(33)34)37(35,36)24-7-2-1-3-8-24/h1-8,18,20-21H,9-17,19H2,(H,33,34)/t20-,21-/m0/s1
InChIKeyBTHMXPKMJSJNQH-SFTDATJTSA-N
MW539.62 g/mol
LogP4.02
Rot. Bonds8

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

2-[(3R,4S)-1-(benzenesulfonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 45360514) has the molecular formula C26H32F3N3O4S and a molecular weight of 539.62 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(benzenesulfonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(benzenesulfonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID45360514
Molecular FormulaC26H32F3N3O4S
Molecular Weight539.62 g/mol
Exact Mass539.21
IUPAC Name2-[(3R,4S)-1-(benzenesulfonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H32F3N3O4S/c27-26(28,29)22-5-4-6-23(18-22)31-15-13-30(14-16-31)11-9-21-19-32(12-10-20(21)17-25(33)34)37(35,36)24-7-2-1-3-8-24/h1-8,18,20-21H,9-17,19H2,(H,33,34)/t20-,21-/m0/s1
InChIKeyBTHMXPKMJSJNQH-SFTDATJTSA-N
XLogP4.02
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313308
2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(benzenesulfonyl)piperidin-4-yl]acetic acid
CID 162802683
1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperazine;oxalic acid
CID 22763809
2-[1-(benzenesulfonyl)-3-[2-(2-carbamoylpyrrolidin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 74576776
1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]ethanone
CID 157343351
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 25313090
1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
1-(4-phenoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 43909753
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 59820106
3-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 15030077

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(benzenesulfonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(benzenesulfonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (CID 45360514) is 2-[(3R,4S)-1-(benzenesulfonyl)-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-(benzenesulfonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(benzenesulfonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[(3R,4S)-1-(benzenesulfonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is BTHMXPKMJSJNQH-SFTDATJTSA-N. The full InChI is InChI=1S/C26H32F3N3O4S/c27-26(28,29)22-5-4-6-23(18-22)31-15-13-30(14-16-31)11-9-21-19-32(12-10-20(21)17-25(33)34)37(35,36)24-7-2-1-3-8-24/h1-8,18,20-21H,9-17,19H2,(H,33,34)/t20-,21-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(benzenesulfonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(benzenesulfonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 539.62 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(benzenesulfonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 45360514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).