3-amino-N-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide;hydrochloride

C12H15ClF3N3OS — CID 154903217

IUPAC3-amino-N-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide;hydrochloride
SMILESCl.NC1CCN(C(=O)Nc2cccc(SC(F)(F)F)c2)C1
InChIInChI=1S/C12H14F3N3OS.ClH/c13-12(14,15)20-10-3-1-2-9(6-10)17-11(19)18-5-4-8(16)7-18;/h1-3,6,8H,4-5,7,16H2,(H,17,19);1H
InChIKeyHIXWOALYAMVIAB-UHFFFAOYSA-N
MW341.79 g/mol
LogP3.29
Rot. Bonds2

About 3-amino-N-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide;hydrochloride

3-amino-N-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide;hydrochloride (PubChem CID 154903217) has the molecular formula C12H15ClF3N3OS and a molecular weight of 341.79 g/mol. Its IUPAC name is 3-amino-N-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide;hydrochloride
PubChem CID154903217
Molecular FormulaC12H15ClF3N3OS
Molecular Weight341.79 g/mol
Exact Mass341.06
IUPAC Name3-amino-N-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide;hydrochloride
SMILESCl.NC1CCN(C(=O)Nc2cccc(SC(F)(F)F)c2)C1
InChIInChI=1S/C12H14F3N3OS.ClH/c13-12(14,15)20-10-3-1-2-9(6-10)17-11(19)18-5-4-8(16)7-18;/h1-3,6,8H,4-5,7,16H2,(H,17,19);1H
InChIKeyHIXWOALYAMVIAB-UHFFFAOYSA-N
XLogP3.29
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-(3-bromophenyl)pyrrolidine-1-carboxamide
CID 164946130
(3R)-3-amino-N-phenylpyrrolidine-1-carboxamide
CID 94340040
3-amino-N-(3-fluorophenyl)azetidine-1-carboxamide;hydrochloride
CID 139034966
3-amino-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 62068743
(3R)-3-amino-N-(4-chlorophenyl)pyrrolidine-1-carboxamide;hydrochloride
CID 165430484
(3S)-3-amino-N-(3,5-dichlorophenyl)pyrrolidine-1-carboxamide
CID 107654257
4-(2,4-dimethoxyphenyl)-N-[3-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3770339
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 119410579
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide;hydrochloride
CID 119411060
1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 74226991
1-N-(3-fluorophenyl)piperidine-1,4-dicarboxamide
CID 108893994
4-hydroxy-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4251973

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide;hydrochloride?
The IUPAC name of 3-amino-N-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide;hydrochloride (CID 154903217) is 3-amino-N-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-N-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide;hydrochloride is Cl.NC1CCN(C(=O)Nc2cccc(SC(F)(F)F)c2)C1.
What is the InChIKey of 3-amino-N-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide;hydrochloride?
The InChIKey is HIXWOALYAMVIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3OS.ClH/c13-12(14,15)20-10-3-1-2-9(6-10)17-11(19)18-5-4-8(16)7-18;/h1-3,6,8H,4-5,7,16H2,(H,17,19);1H.
What are the key properties of 3-amino-N-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide;hydrochloride?
3-amino-N-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide;hydrochloride has a molecular weight of 341.79 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 154903217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).