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

C28H34F3N5O2S — CID 11505037

IUPACN-[(2S)-1-[1-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC[C@@H](Cc1cn([C@@H]2CCCc3cc(CN4CCCCC4)ccc32)nn1)NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H34F3N5O2S/c1-20(33-39(37,38)25-9-6-8-23(17-25)28(29,30)31)15-24-19-36(34-32-24)27-10-5-7-22-16-21(11-12-26(22)27)18-35-13-3-2-4-14-35/h6,8-9,11-12,16-17,19-20,27,33H,2-5,7,10,13-15,18H2,1H3/t20-,27+/m0/s1
InChIKeyRURVWQIFZJHBCR-CCLHPLFOSA-N
MW561.67 g/mol
LogP5.12
Rot. Bonds8

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

N-[(2S)-1-[1-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 11505037) has the molecular formula C28H34F3N5O2S and a molecular weight of 561.67 g/mol. Its IUPAC name is N-[(2S)-1-[1-[(1R)-6-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID11505037
Molecular FormulaC28H34F3N5O2S
Molecular Weight561.67 g/mol
Exact Mass561.24
IUPAC NameN-[(2S)-1-[1-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC[C@@H](Cc1cn([C@@H]2CCCc3cc(CN4CCCCC4)ccc32)nn1)NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H34F3N5O2S/c1-20(33-39(37,38)25-9-6-8-23(17-25)28(29,30)31)15-24-19-36(34-32-24)27-10-5-7-22-16-21(11-12-26(22)27)18-35-13-3-2-4-14-35/h6,8-9,11-12,16-17,19-20,27,33H,2-5,7,10,13-15,18H2,1H3/t20-,27+/m0/s1
InChIKeyRURVWQIFZJHBCR-CCLHPLFOSA-N
XLogP5.12
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[1-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

4-[4-[(3-Methylphenyl)methyl]piperazin-1-yl]-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 51360553
1-[3-[4-(4-Methylphenyl)triazol-1-yl]propyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 172444420
1-[3-[4-(4-Ethylphenyl)triazol-1-yl]propyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 172445923
1-[3-[4-(4-Ethylphenyl)triazol-1-yl]propyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 172446816
1-[3-[4-(4-Methylphenyl)triazol-1-yl]propyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 172446875
1-[3-(Trifluoromethyl)phenyl]sulfonyl-4-[3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]propyl]piperazine
CID 172447339
1-[3-[4-(4-Methylphenyl)triazol-1-yl]propyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 172452235
N-[2-[3-[4-(4-tert-butylphenyl)triazol-1-yl]propylamino]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 172459503
1-[3-[4-(4-Ethylphenyl)triazol-1-yl]propyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 172459856
1-[3-[4-(4-Tert-butylphenyl)triazol-1-yl]propyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 172468452
(3R)-3-[[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-dihydropyrazin-2-one
CID 11512825
(3R)-3-[[1-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]methyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
CID 11519856

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[1-[(1R)-6-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 11505037) is N-[(2S)-1-[1-[(1R)-6-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide is C[C@@H](Cc1cn([C@@H]2CCCc3cc(CN4CCCCC4)ccc32)nn1)NS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-1-[1-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RURVWQIFZJHBCR-CCLHPLFOSA-N. The full InChI is InChI=1S/C28H34F3N5O2S/c1-20(33-39(37,38)25-9-6-8-23(17-25)28(29,30)31)15-24-19-36(34-32-24)27-10-5-7-22-16-21(11-12-26(22)27)18-35-13-3-2-4-14-35/h6,8-9,11-12,16-17,19-20,27,33H,2-5,7,10,13-15,18H2,1H3/t20-,27+/m0/s1.
What are the key properties of N-[(2S)-1-[1-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
N-[(2S)-1-[1-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 561.67 g/mol, XLogP of 5.12, 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-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11505037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).