(1R,2R,4S)-2-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

C12H20ClF3N2OS — CID 154920882

IUPAC(1R,2R,4S)-2-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCC[C@@]1(C(=O)NCCSC(F)(F)F)C[C@@H]2CC[C@H]1N2.Cl
InChIInChI=1S/C12H19F3N2OS.ClH/c1-2-11(7-8-3-4-9(11)17-8)10(18)16-5-6-19-12(13,14)15;/h8-9,17H,2-7H2,1H3,(H,16,18);1H/t8-,9+,11+;/m0./s1
InChIKeyKHAKSGQENCXBOK-WLJLSFLXSA-N
MW332.82 g/mol
LogP2.70
Rot. Bonds5

About (1R,2R,4S)-2-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

(1R,2R,4S)-2-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (PubChem CID 154920882) has the molecular formula C12H20ClF3N2OS and a molecular weight of 332.82 g/mol. Its IUPAC name is (1R,2R,4S)-2-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R,2R,4S)-2-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
PubChem CID154920882
Molecular FormulaC12H20ClF3N2OS
Molecular Weight332.82 g/mol
Exact Mass332.09
IUPAC Name(1R,2R,4S)-2-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCC[C@@]1(C(=O)NCCSC(F)(F)F)C[C@@H]2CC[C@H]1N2.Cl
InChIInChI=1S/C12H19F3N2OS.ClH/c1-2-11(7-8-3-4-9(11)17-8)10(18)16-5-6-19-12(13,14)15;/h8-9,17H,2-7H2,1H3,(H,16,18);1H/t8-,9+,11+;/m0./s1
InChIKeyKHAKSGQENCXBOK-WLJLSFLXSA-N
XLogP2.70
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.82
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4S)-2-ethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 146038676
(1R,2R,4S)-2-ethyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154563740
4-amino-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide
CID 113228177
(1R,2S,4S)-N-[3-(diethylamino)propyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 154924021
2-(azetidin-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide
CID 106428265
3-amino-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119727711
[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone;hydrochloride
CID 154919416
(2R)-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide
CID 103795366
1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 106431697
1-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]cycloheptane-1-carboxamide
CID 106428533
(1R,2R,4S)-2-benzyl-N-(2-thiophen-2-ylethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 146045357
2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid
CID 104767653

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The IUPAC name of (1R,2R,4S)-2-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (CID 154920882) is (1R,2R,4S)-2-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.
What is the SMILES notation for (1R,2R,4S)-2-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The canonical SMILES for (1R,2R,4S)-2-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is CC[C@@]1(C(=O)NCCSC(F)(F)F)C[C@@H]2CC[C@H]1N2.Cl.
What is the InChIKey of (1R,2R,4S)-2-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The InChIKey is KHAKSGQENCXBOK-WLJLSFLXSA-N. The full InChI is InChI=1S/C12H19F3N2OS.ClH/c1-2-11(7-8-3-4-9(11)17-8)10(18)16-5-6-19-12(13,14)15;/h8-9,17H,2-7H2,1H3,(H,16,18);1H/t8-,9+,11+;/m0./s1.
What are the key properties of (1R,2R,4S)-2-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
(1R,2R,4S)-2-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride has a molecular weight of 332.82 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is sourced from PubChem (CID 154920882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).