N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide

C34H34F4N6O4S — CID 169040954

IUPACN-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(CO)cccc4C(F)(F)F)cc3)CC2)nn1
InChIInChI=1S/C34H34F4N6O4S/c1-21(46)33-32(27-17-25(35)7-10-29(27)40-33)30-19-44(42-41-30)18-22-11-14-43(15-12-22)16-13-39-49(47,48)26-8-5-23(6-9-26)31-24(20-45)3-2-4-28(31)34(36,37)38/h2-10,17,19,22,39-40,45H,11-16,18,20H2,1H3
InChIKeyUHFUQMMGMYHZLI-UHFFFAOYSA-N
MW698.74 g/mol
LogP5.64
Rot. Bonds11

About N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide

N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 169040954) has the molecular formula C34H34F4N6O4S and a molecular weight of 698.74 g/mol. Its IUPAC name is N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID169040954
Molecular FormulaC34H34F4N6O4S
Molecular Weight698.74 g/mol
Exact Mass698.23
IUPAC NameN-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(CO)cccc4C(F)(F)F)cc3)CC2)nn1
InChIInChI=1S/C34H34F4N6O4S/c1-21(46)33-32(27-17-25(35)7-10-29(27)40-33)30-19-44(42-41-30)18-22-11-14-43(15-12-22)16-13-39-49(47,48)26-8-5-23(6-9-26)31-24(20-45)3-2-4-28(31)34(36,37)38/h2-10,17,19,22,39-40,45H,11-16,18,20H2,1H3
InChIKeyUHFUQMMGMYHZLI-UHFFFAOYSA-N
XLogP5.64
TPSA133.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.74
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide with MolForge

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Related Compounds

N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)benzenesulfonamide
CID 162435508
ethyl 5-fluoro-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435124
2-methylpropyl 5-fluoro-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435646
5-fluoro-N-(3-methylbutyl)-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxamide
CID 162435354
2-methylpropyl 5-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435386
ethyl 6-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435280
2-methylpropyl 3-[1-[[1-[2-[(4-bromophenyl)methylsulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
CID 162435307
tert-butyl 3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoroindole-1-carboxylate
CID 162435338
N-[2-[4-[[4-(1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]benzenesulfonamide
CID 162435486
2-methylpropyl 3-[1-[[1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
CID 162435148
1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(2-hydroxyphenyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone
CID 166940705
1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(cyclopropylmethyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone
CID 166940698

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide (CID 169040954) is N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide is CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(CO)cccc4C(F)(F)F)cc3)CC2)nn1.
What is the InChIKey of N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is UHFUQMMGMYHZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F4N6O4S/c1-21(46)33-32(27-17-25(35)7-10-29(27)40-33)30-19-44(42-41-30)18-22-11-14-43(15-12-22)16-13-39-49(47,48)26-8-5-23(6-9-26)31-24(20-45)3-2-4-28(31)34(36,37)38/h2-10,17,19,22,39-40,45H,11-16,18,20H2,1H3.
What are the key properties of N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide?
N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 698.74 g/mol, XLogP of 5.64, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 169040954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).