N-[(2S)-1-[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide

C28H33F4N5O2S — CID 11570561

IUPACN-[(2S)-1-[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC[C@@H](Cc1cn([C@@H]2CCCc3cc(CN4CCC(F)CC4)ccc32)nn1)NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H33F4N5O2S/c1-19(34-40(38,39)25-6-3-5-22(16-25)28(30,31)32)14-24-18-37(35-33-24)27-7-2-4-21-15-20(8-9-26(21)27)17-36-12-10-23(29)11-13-36/h3,5-6,8-9,15-16,18-19,23,27,34H,2,4,7,10-14,17H2,1H3/t19-,27+/m0/s1
InChIKeyOINCTSHLFMCNMY-UZTOHYMASA-N
MW579.66 g/mol
LogP5.07
Rot. Bonds8

About N-[(2S)-1-[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide

N-[(2S)-1-[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 11570561) has the molecular formula C28H33F4N5O2S and a molecular weight of 579.66 g/mol. Its IUPAC name is N-[(2S)-1-[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID11570561
Molecular FormulaC28H33F4N5O2S
Molecular Weight579.66 g/mol
Exact Mass579.23
IUPAC NameN-[(2S)-1-[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC[C@@H](Cc1cn([C@@H]2CCCc3cc(CN4CCC(F)CC4)ccc32)nn1)NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H33F4N5O2S/c1-19(34-40(38,39)25-6-3-5-22(16-25)28(30,31)32)14-24-18-37(35-33-24)27-7-2-4-21-15-20(8-9-26(21)27)17-36-12-10-23(29)11-13-36/h3,5-6,8-9,15-16,18-19,23,27,34H,2,4,7,10-14,17H2,1H3/t19-,27+/m0/s1
InChIKeyOINCTSHLFMCNMY-UZTOHYMASA-N
XLogP5.07
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(2S)-1-[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 11570561) is N-[(2S)-1-[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide is C[C@@H](Cc1cn([C@@H]2CCCc3cc(CN4CCC(F)CC4)ccc32)nn1)NS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-1-[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OINCTSHLFMCNMY-UZTOHYMASA-N. The full InChI is InChI=1S/C28H33F4N5O2S/c1-19(34-40(38,39)25-6-3-5-22(16-25)28(30,31)32)14-24-18-37(35-33-24)27-7-2-4-21-15-20(8-9-26(21)27)17-36-12-10-23(29)11-13-36/h3,5-6,8-9,15-16,18-19,23,27,34H,2,4,7,10-14,17H2,1H3/t19-,27+/m0/s1.
What are the key properties of N-[(2S)-1-[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
N-[(2S)-1-[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 579.66 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11570561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).