2-[5-[2,2-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

C22H25F3N2O5S — CID 162581558

IUPAC2-[5-[2,2-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(OC(F)(F)F)cc3)CC2(C)C)cc1CC(=O)O
InChIInChI=1S/C22H25F3N2O5S/c1-15-4-9-19(12-16(15)13-20(28)29)33(30,31)27-11-10-26(14-21(27,2)3)17-5-7-18(8-6-17)32-22(23,24)25/h4-9,12H,10-11,13-14H2,1-3H3,(H,28,29)
InChIKeyNCLMXVPPVPQBCL-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.81
Rot. Bonds6

About 2-[5-[2,2-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid

2-[5-[2,2-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (PubChem CID 162581558) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is 2-[5-[2,2-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2,2-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
PubChem CID162581558
Molecular FormulaC22H25F3N2O5S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC Name2-[5-[2,2-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(OC(F)(F)F)cc3)CC2(C)C)cc1CC(=O)O
InChIInChI=1S/C22H25F3N2O5S/c1-15-4-9-19(12-16(15)13-20(28)29)33(30,31)27-11-10-26(14-21(27,2)3)17-5-7-18(8-6-17)32-22(23,24)25/h4-9,12H,10-11,13-14H2,1-3H3,(H,28,29)
InChIKeyNCLMXVPPVPQBCL-UHFFFAOYSA-N
XLogP3.81
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(2S,6R)-2,6-dimethyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid
CID 71198247
5-[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]sulfonyl-2-methoxybenzamide
CID 139009484
4-[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 139009483
CID 163620482
CID 163620482
(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135089574
6-[2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
CID 67045752
4-methyl-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 51001229
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 2473183
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 4796545
1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium
CID 2079401
2-[4-[[1-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid
CID 18999492
N-[2-(2-methylphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 9301745

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2,2-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The IUPAC name of 2-[5-[2,2-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid (CID 162581558) is 2-[5-[2,2-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[5-[2,2-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[5-[2,2-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is Cc1ccc(S(=O)(=O)N2CCN(c3ccc(OC(F)(F)F)cc3)CC2(C)C)cc1CC(=O)O.
What is the InChIKey of 2-[5-[2,2-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
The InChIKey is NCLMXVPPVPQBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O5S/c1-15-4-9-19(12-16(15)13-20(28)29)33(30,31)27-11-10-26(14-21(27,2)3)17-5-7-18(8-6-17)32-22(23,24)25/h4-9,12H,10-11,13-14H2,1-3H3,(H,28,29).
What are the key properties of 2-[5-[2,2-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid?
2-[5-[2,2-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid has a molecular weight of 486.51 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2,2-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2-methylphenyl]acetic acid is sourced from PubChem (CID 162581558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).