(2S)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C17H21F3N6O3S — CID 56555889

IUPAC(2S)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)Nc1nc(N2CCCCC2)n[nH]1
InChIInChI=1S/C17H21F3N6O3S/c1-11(25-30(28,29)13-8-4-3-7-12(13)17(18,19)20)14(27)21-15-22-16(24-23-15)26-9-5-2-6-10-26/h3-4,7-8,11,25H,2,5-6,9-10H2,1H3,(H2,21,22,23,24,27)/t11-/m0/s1
InChIKeyWVKAPQRNACEJIX-NSHDSACASA-N
MW446.46 g/mol
LogP2.12
Rot. Bonds6

About (2S)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide

(2S)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 56555889) has the molecular formula C17H21F3N6O3S and a molecular weight of 446.46 g/mol. Its IUPAC name is (2S)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
PubChem CID56555889
Molecular FormulaC17H21F3N6O3S
Molecular Weight446.46 g/mol
Exact Mass446.13
IUPAC Name(2S)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)Nc1nc(N2CCCCC2)n[nH]1
InChIInChI=1S/C17H21F3N6O3S/c1-11(25-30(28,29)13-8-4-3-7-12(13)17(18,19)20)14(27)21-15-22-16(24-23-15)26-9-5-2-6-10-26/h3-4,7-8,11,25H,2,5-6,9-10H2,1H3,(H2,21,22,23,24,27)/t11-/m0/s1
InChIKeyWVKAPQRNACEJIX-NSHDSACASA-N
XLogP2.12
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide with MolForge

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Related Compounds

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(2S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The IUPAC name of (2S)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 56555889) is (2S)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide is C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)Nc1nc(N2CCCCC2)n[nH]1.
What is the InChIKey of (2S)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The InChIKey is WVKAPQRNACEJIX-NSHDSACASA-N. The full InChI is InChI=1S/C17H21F3N6O3S/c1-11(25-30(28,29)13-8-4-3-7-12(13)17(18,19)20)14(27)21-15-22-16(24-23-15)26-9-5-2-6-10-26/h3-4,7-8,11,25H,2,5-6,9-10H2,1H3,(H2,21,22,23,24,27)/t11-/m0/s1.
What are the key properties of (2S)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
(2S)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 446.46 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 56555889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).