[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[2-[[1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]methyl]piperidin-1-yl]methanone

C30H36F3N5O3S — CID 166344811

IUPAC[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[2-[[1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]methyl]piperidin-1-yl]methanone
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCCC3Cc3cn([C@H](C)c4c(F)cc(F)cc4F)nn3)cc2)C1
InChIInChI=1S/C30H36F3N5O3S/c1-19-12-20(2)17-36(16-19)42(40,41)26-9-7-22(8-10-26)30(39)37-11-5-4-6-25(37)15-24-18-38(35-34-24)21(3)29-27(32)13-23(31)14-28(29)33/h7-10,13-14,18-21,25H,4-6,11-12,15-17H2,1-3H3/t19?,20?,21-,25?/m1/s1
InChIKeyHGMRLRWQEVHXIN-JMPRPOMUSA-N
MW603.71 g/mol
LogP5.21
Rot. Bonds7

About [4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[2-[[1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]methyl]piperidin-1-yl]methanone

[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[2-[[1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]methyl]piperidin-1-yl]methanone (PubChem CID 166344811) has the molecular formula C30H36F3N5O3S and a molecular weight of 603.71 g/mol. Its IUPAC name is [4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[2-[[1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[2-[[1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]methyl]piperidin-1-yl]methanone
PubChem CID166344811
Molecular FormulaC30H36F3N5O3S
Molecular Weight603.71 g/mol
Exact Mass603.25
IUPAC Name[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[2-[[1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]methyl]piperidin-1-yl]methanone
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCCC3Cc3cn([C@H](C)c4c(F)cc(F)cc4F)nn3)cc2)C1
InChIInChI=1S/C30H36F3N5O3S/c1-19-12-20(2)17-36(16-19)42(40,41)26-9-7-22(8-10-26)30(39)37-11-5-4-6-25(37)15-24-18-38(35-34-24)21(3)29-27(32)13-23(31)14-28(29)33/h7-10,13-14,18-21,25H,4-6,11-12,15-17H2,1-3H3/t19?,20?,21-,25?/m1/s1
InChIKeyHGMRLRWQEVHXIN-JMPRPOMUSA-N
XLogP5.21
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.71
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[2-[[1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

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CID 53377752
4-[[(2S)-3-[(2R)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride
CID 145979040
4-[[(2S)-3-[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride
CID 145982930
4-[[(2S)-3-[(2R)-2-[6-[(4-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride
CID 155523271
N-benzyl-4-(phenylsulfamoyl)-N-[[1-(pyridin-4-ylmethyl)triazol-4-yl]methyl]benzamide
CID 168279052
N-benzyl-N-[(1-benzyltriazol-4-yl)methyl]-4-(phenylsulfamoyl)benzamide
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N-benzyl-N-[2-(1-benzyltriazol-4-yl)ethyl]-4-(phenylsulfamoyl)benzamide
CID 168292807
(3,5-Dimethyl-piperidin-1-yl)-{4-[4-(5-methyl-benzotriazol-1-yl)-piperidine-1-sulfonyl]-phenyl}-methanone
CID 650067
(2S,4S)-1-[(2S)-2-benzamido-2-cyclohexyl-acetyl]-N-[(1S)-3-methyl-1-(p-tolylsulfonylcarbamoyl)butyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide
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(1-Benzyltriazol-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[2-[[1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of [4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[2-[[1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]methyl]piperidin-1-yl]methanone (CID 166344811) is [4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[2-[[1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[2-[[1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[2-[[1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]methyl]piperidin-1-yl]methanone is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCCC3Cc3cn([C@H](C)c4c(F)cc(F)cc4F)nn3)cc2)C1.
What is the InChIKey of [4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[2-[[1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is HGMRLRWQEVHXIN-JMPRPOMUSA-N. The full InChI is InChI=1S/C30H36F3N5O3S/c1-19-12-20(2)17-36(16-19)42(40,41)26-9-7-22(8-10-26)30(39)37-11-5-4-6-25(37)15-24-18-38(35-34-24)21(3)29-27(32)13-23(31)14-28(29)33/h7-10,13-14,18-21,25H,4-6,11-12,15-17H2,1-3H3/t19?,20?,21-,25?/m1/s1.
What are the key properties of [4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[2-[[1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]methyl]piperidin-1-yl]methanone?
[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[2-[[1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 603.71 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[2-[[1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]triazol-4-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 166344811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).