N'-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]pyrrolidine-1-carboximidamide

C17H18F3N5O2S — CID 171984443

IUPACN'-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]pyrrolidine-1-carboximidamide
SMILESN/C(=N\S(=O)(=O)c1cnccc1Nc1cccc(C(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C17H18F3N5O2S/c18-17(19,20)12-4-3-5-13(10-12)23-14-6-7-22-11-15(14)28(26,27)24-16(21)25-8-1-2-9-25/h3-7,10-11H,1-2,8-9H2,(H2,21,24)(H,22,23)
InChIKeyGMBOCTQUAXTASW-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.94
Rot. Bonds4

About N'-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]pyrrolidine-1-carboximidamide

N'-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]pyrrolidine-1-carboximidamide (PubChem CID 171984443) has the molecular formula C17H18F3N5O2S and a molecular weight of 413.43 g/mol. Its IUPAC name is N'-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]pyrrolidine-1-carboximidamide
PubChem CID171984443
Molecular FormulaC17H18F3N5O2S
Molecular Weight413.43 g/mol
Exact Mass413.11
IUPAC NameN'-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]pyrrolidine-1-carboximidamide
SMILESN/C(=N\S(=O)(=O)c1cnccc1Nc1cccc(C(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C17H18F3N5O2S/c18-17(19,20)12-4-3-5-13(10-12)23-14-6-7-22-11-15(14)28(26,27)24-16(21)25-8-1-2-9-25/h3-7,10-11H,1-2,8-9H2,(H2,21,24)(H,22,23)
InChIKeyGMBOCTQUAXTASW-UHFFFAOYSA-N
XLogP2.94
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]benzamide
CID 3043795
ethyl N-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]carbamate
CID 1214468
pyrrolidin-1-yl-[5-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 109225633
piperidin-1-yl-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methanone
CID 109182660
pyrrolidin-1-yl-[5-[3-(trifluoromethyl)anilino]pyrazin-2-yl]methanone
CID 109273635
N-[3-(trifluoromethyl)phenyl]isoquinolin-5-amine
CID 170512982
1-(3-amino-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 63063127
4-hydrazinyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 81240010
(2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 4842956
azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone
CID 55407549
1-N-[3-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
CID 5297464
1-pyrrolidin-1-yl-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone
CID 27377781

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]pyrrolidine-1-carboximidamide (CID 171984443) is N'-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]pyrrolidine-1-carboximidamide is N/C(=N\S(=O)(=O)c1cnccc1Nc1cccc(C(F)(F)F)c1)N1CCCC1.
What is the InChIKey of N'-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]pyrrolidine-1-carboximidamide?
The InChIKey is GMBOCTQUAXTASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2S/c18-17(19,20)12-4-3-5-13(10-12)23-14-6-7-22-11-15(14)28(26,27)24-16(21)25-8-1-2-9-25/h3-7,10-11H,1-2,8-9H2,(H2,21,24)(H,22,23).
What are the key properties of N'-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]pyrrolidine-1-carboximidamide?
N'-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]pyrrolidine-1-carboximidamide has a molecular weight of 413.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 171984443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).