(3S)-N-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide

C17H24F3N3O3S — CID 159532672

IUPAC(3S)-N-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide
SMILESCN(C)CCNC(=O)N1CCC[C@H](S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H24F3N3O3S/c1-22(2)11-9-21-16(24)23-10-3-4-15(12-23)27(25,26)14-7-5-13(6-8-14)17(18,19)20/h5-8,15H,3-4,9-12H2,1-2H3,(H,21,24)/t15-/m0/s1
InChIKeyMDESTJPWTLYUFM-HNNXBMFYSA-N
MW407.46 g/mol
LogP2.21
Rot. Bonds5

About (3S)-N-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide

(3S)-N-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide (PubChem CID 159532672) has the molecular formula C17H24F3N3O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is (3S)-N-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide
PubChem CID159532672
Molecular FormulaC17H24F3N3O3S
Molecular Weight407.46 g/mol
Exact Mass407.15
IUPAC Name(3S)-N-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide
SMILESCN(C)CCNC(=O)N1CCC[C@H](S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H24F3N3O3S/c1-22(2)11-9-21-16(24)23-10-3-4-15(12-23)27(25,26)14-7-5-13(6-8-14)17(18,19)20/h5-8,15H,3-4,9-12H2,1-2H3,(H,21,24)/t15-/m0/s1
InChIKeyMDESTJPWTLYUFM-HNNXBMFYSA-N
XLogP2.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide?
The IUPAC name of (3S)-N-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide (CID 159532672) is (3S)-N-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide is CN(C)CCNC(=O)N1CCC[C@H](S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (3S)-N-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide?
The InChIKey is MDESTJPWTLYUFM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24F3N3O3S/c1-22(2)11-9-21-16(24)23-10-3-4-15(12-23)27(25,26)14-7-5-13(6-8-14)17(18,19)20/h5-8,15H,3-4,9-12H2,1-2H3,(H,21,24)/t15-/m0/s1.
What are the key properties of (3S)-N-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide?
(3S)-N-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide has a molecular weight of 407.46 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide is sourced from PubChem (CID 159532672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).