methanesulfonic acid;4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid

C18H26F3N3O5S — CID 166756567

IUPACmethanesulfonic acid;4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
SMILESCS(=O)(=O)O.O=C(O)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1
InChIInChI=1S/C17H22F3N3O2.CH4O3S/c18-17(19,20)14-4-3-13(15(11-14)22-5-1-2-6-22)12-21-7-9-23(10-8-21)16(24)25;1-5(2,3)4/h3-4,11H,1-2,5-10,12H2,(H,24,25);1H3,(H,2,3,4)
InChIKeyYIFMKRUSCHOQPO-UHFFFAOYSA-N
MW453.48 g/mol
LogP2.61
Rot. Bonds3

About methanesulfonic acid;4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid

methanesulfonic acid;4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 166756567) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is methanesulfonic acid;4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Namemethanesulfonic acid;4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID166756567
Molecular FormulaC18H26F3N3O5S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC Namemethanesulfonic acid;4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
SMILESCS(=O)(=O)O.O=C(O)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1
InChIInChI=1S/C17H22F3N3O2.CH4O3S/c18-17(19,20)14-4-3-13(15(11-14)22-5-1-2-6-22)12-21-7-9-23(10-8-21)16(24)25;1-5(2,3)4/h3-4,11H,1-2,5-10,12H2,(H,24,25);1H3,(H,2,3,4)
InChIKeyYIFMKRUSCHOQPO-UHFFFAOYSA-N
XLogP2.61
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[[2-(azetidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413173
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;hydrochloride
CID 134522559
(E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid
CID 174235216
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158931269
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid;dihydrochloride
CID 175732865
N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 169489159
N-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139427945
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;(E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid
CID 174235215
tert-butyl 4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 156786565
1-[2-[[4-[3-(methanesulfinamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 145315697
N-[1-[4-[[2-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413231
N-[1-[4-[[2-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332203

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of methanesulfonic acid;4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid (CID 166756567) is methanesulfonic acid;4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for methanesulfonic acid;4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for methanesulfonic acid;4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid is CS(=O)(=O)O.O=C(O)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1.
What is the InChIKey of methanesulfonic acid;4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is YIFMKRUSCHOQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O2.CH4O3S/c18-17(19,20)14-4-3-13(15(11-14)22-5-1-2-6-22)12-21-7-9-23(10-8-21)16(24)25;1-5(2,3)4/h3-4,11H,1-2,5-10,12H2,(H,24,25);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid?
methanesulfonic acid;4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 453.48 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 166756567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).