N-[(E)-C-aminocarbonohydrazonoyl]-1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-3-carboxamide

C13H16F3N5OS — CID 145363305

IUPACN-[(E)-C-aminocarbonohydrazonoyl]-1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-3-carboxamide
SMILESN/N=C(\N)NC(=O)C1CCN(Sc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H16F3N5OS/c14-13(15,16)9-2-1-3-10(6-9)23-21-5-4-8(7-21)11(22)19-12(17)20-18/h1-3,6,8H,4-5,7,18H2,(H3,17,19,20,22)
InChIKeyDMELHQRJTXZWHG-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.34
Rot. Bonds3

About N-[(E)-C-aminocarbonohydrazonoyl]-1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-3-carboxamide

N-[(E)-C-aminocarbonohydrazonoyl]-1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-3-carboxamide (PubChem CID 145363305) has the molecular formula C13H16F3N5OS and a molecular weight of 347.37 g/mol. Its IUPAC name is N-[(E)-C-aminocarbonohydrazonoyl]-1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-C-aminocarbonohydrazonoyl]-1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-3-carboxamide
PubChem CID145363305
Molecular FormulaC13H16F3N5OS
Molecular Weight347.37 g/mol
Exact Mass347.10
IUPAC NameN-[(E)-C-aminocarbonohydrazonoyl]-1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-3-carboxamide
SMILESN/N=C(\N)NC(=O)C1CCN(Sc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H16F3N5OS/c14-13(15,16)9-2-1-3-10(6-9)23-21-5-4-8(7-21)11(22)19-12(17)20-18/h1-3,6,8H,4-5,7,18H2,(H3,17,19,20,22)
InChIKeyDMELHQRJTXZWHG-UHFFFAOYSA-N
XLogP1.34
TPSA96.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-3-yl]oxyacetic acid
CID 143657903
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
N-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxycyclopropanecarboxamide
CID 58235446
methyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate
CID 99982698
2-[3-(trifluoromethyl)phenyl]sulfanylacetohydrazide
CID 60651104
N-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
CID 47026868
1-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
CID 86975378
1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 135144041
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 74645148
1-(dimethylsulfamoyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 19062300
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250

Frequently Asked Questions

What is the IUPAC name of N-[(E)-C-aminocarbonohydrazonoyl]-1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(E)-C-aminocarbonohydrazonoyl]-1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-3-carboxamide (CID 145363305) is N-[(E)-C-aminocarbonohydrazonoyl]-1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(E)-C-aminocarbonohydrazonoyl]-1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(E)-C-aminocarbonohydrazonoyl]-1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-3-carboxamide is N/N=C(\N)NC(=O)C1CCN(Sc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[(E)-C-aminocarbonohydrazonoyl]-1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-3-carboxamide?
The InChIKey is DMELHQRJTXZWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5OS/c14-13(15,16)9-2-1-3-10(6-9)23-21-5-4-8(7-21)11(22)19-12(17)20-18/h1-3,6,8H,4-5,7,18H2,(H3,17,19,20,22).
What are the key properties of N-[(E)-C-aminocarbonohydrazonoyl]-1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-3-carboxamide?
N-[(E)-C-aminocarbonohydrazonoyl]-1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-3-carboxamide has a molecular weight of 347.37 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-C-aminocarbonohydrazonoyl]-1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidine-3-carboxamide is sourced from PubChem (CID 145363305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).