2-phenyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid

C21H22F3N3O4S — CID 11190586

IUPAC2-phenyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1c1ccccc1
InChIInChI=1S/C21H22F3N3O4S/c22-21(23,24)16-7-4-8-17(13-16)26-9-11-27(12-10-26)32(30,31)25-20(19(28)29)14-18(20)15-5-2-1-3-6-15/h1-8,13,18,25H,9-12,14H2,(H,28,29)
InChIKeyBRNCXMKGHQKEFE-UHFFFAOYSA-N
MW469.49 g/mol
LogP2.67
Rot. Bonds6

About 2-phenyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid

2-phenyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 11190586) has the molecular formula C21H22F3N3O4S and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-phenyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID11190586
Molecular FormulaC21H22F3N3O4S
Molecular Weight469.49 g/mol
Exact Mass469.13
IUPAC Name2-phenyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1c1ccccc1
InChIInChI=1S/C21H22F3N3O4S/c22-21(23,24)16-7-4-8-17(13-16)26-9-11-27(12-10-26)32(30,31)25-20(19(28)29)14-18(20)15-5-2-1-3-6-15/h1-8,13,18,25H,9-12,14H2,(H,28,29)
InChIKeyBRNCXMKGHQKEFE-UHFFFAOYSA-N
XLogP2.67
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,2R)-1-[[4-(3-methylbutyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 67525260
(5-phenylpyrazolidin-3-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 44509797
1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290
2-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]benzamide
CID 41349575
1-(4-phenoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 43909753
(1S,2S,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299242
(1R,2R,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521978
1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3286417
4-phenyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]butanamide
CID 41349663
N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]-3-(trifluoromethyl)benzamide
CID 16801528
5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-diazinane-2,4-dione
CID 73330086
2-phenyl-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 172720889

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-phenyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 11190586) is 2-phenyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-phenyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-phenyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid is O=C(O)C1(NS(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1c1ccccc1.
What is the InChIKey of 2-phenyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is BRNCXMKGHQKEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4S/c22-21(23,24)16-7-4-8-17(13-16)26-9-11-27(12-10-26)32(30,31)25-20(19(28)29)14-18(20)15-5-2-1-3-6-15/h1-8,13,18,25H,9-12,14H2,(H,28,29).
What are the key properties of 2-phenyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
2-phenyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 469.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11190586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).