(3R)-N-[(2R)-2-[(S)-methylsulfinyl]propyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C12H21F3N2O2S — CID 97241698

IUPAC(3R)-N-[(2R)-2-[(S)-methylsulfinyl]propyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESC[C@H](CNC(=O)[C@@H]1CCCN(CC(F)(F)F)C1)[S@](C)=O
InChIInChI=1S/C12H21F3N2O2S/c1-9(20(2)19)6-16-11(18)10-4-3-5-17(7-10)8-12(13,14)15/h9-10H,3-8H2,1-2H3,(H,16,18)/t9-,10-,20+/m1/s1
InChIKeyXIPRHMLPZZJBNV-ZLMDCXFVSA-N
MW314.37 g/mol
LogP1.14
Rot. Bonds5

About (3R)-N-[(2R)-2-[(S)-methylsulfinyl]propyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

(3R)-N-[(2R)-2-[(S)-methylsulfinyl]propyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 97241698) has the molecular formula C12H21F3N2O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is (3R)-N-[(2R)-2-[(S)-methylsulfinyl]propyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-2-[(S)-methylsulfinyl]propyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID97241698
Molecular FormulaC12H21F3N2O2S
Molecular Weight314.37 g/mol
Exact Mass314.13
IUPAC Name(3R)-N-[(2R)-2-[(S)-methylsulfinyl]propyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESC[C@H](CNC(=O)[C@@H]1CCCN(CC(F)(F)F)C1)[S@](C)=O
InChIInChI=1S/C12H21F3N2O2S/c1-9(20(2)19)6-16-11(18)10-4-3-5-17(7-10)8-12(13,14)15/h9-10H,3-8H2,1-2H3,(H,16,18)/t9-,10-,20+/m1/s1
InChIKeyXIPRHMLPZZJBNV-ZLMDCXFVSA-N
XLogP1.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[2-(tert-butylamino)ethyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 97071734
(3S)-N-[2-(tert-butylamino)ethyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 97071735
(3S)-N-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 97240484
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 111120168
1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 42950662
N-(3-hydroxy-3-methylcyclobutyl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 136582837
N-[2-(4-chlorophenyl)ethyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 71937760
4-ethyl-N-[(2R)-2-[(R)-methylsulfinyl]propyl]cyclohexane-1-carboxamide
CID 100650066
N-(3-methylsulfinylbutyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 115901511
(2R)-2-phenyl-2-[[1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]acetic acid
CID 119367956
N-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]cyclopropanecarboxamide
CID 163345445
N-(2-methylsulfinylpropyl)pyrrolidine-1-carboxamide
CID 115763587

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-2-[(S)-methylsulfinyl]propyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-2-[(S)-methylsulfinyl]propyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 97241698) is (3R)-N-[(2R)-2-[(S)-methylsulfinyl]propyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-2-[(S)-methylsulfinyl]propyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-2-[(S)-methylsulfinyl]propyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is C[C@H](CNC(=O)[C@@H]1CCCN(CC(F)(F)F)C1)[S@](C)=O.
What is the InChIKey of (3R)-N-[(2R)-2-[(S)-methylsulfinyl]propyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is XIPRHMLPZZJBNV-ZLMDCXFVSA-N. The full InChI is InChI=1S/C12H21F3N2O2S/c1-9(20(2)19)6-16-11(18)10-4-3-5-17(7-10)8-12(13,14)15/h9-10H,3-8H2,1-2H3,(H,16,18)/t9-,10-,20+/m1/s1.
What are the key properties of (3R)-N-[(2R)-2-[(S)-methylsulfinyl]propyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
(3R)-N-[(2R)-2-[(S)-methylsulfinyl]propyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 314.37 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-2-[(S)-methylsulfinyl]propyl]-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 97241698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).