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

C33H31F5N6O3S — CID 162435292

IUPACN-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(F)cccc4C(F)(F)F)cc3)CC2)nn1
InChIInChI=1S/C33H31F5N6O3S/c1-20(45)32-31(25-17-23(34)7-10-28(25)40-32)29-19-44(42-41-29)18-21-11-14-43(15-12-21)16-13-39-48(46,47)24-8-5-22(6-9-24)30-26(33(36,37)38)3-2-4-27(30)35/h2-10,17,19,21,39-40H,11-16,18H2,1H3
InChIKeyMOQFEQARNIIZCI-UHFFFAOYSA-N
MW686.71 g/mol
LogP6.28
Rot. Bonds10

About N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-fluoro-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-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 162435292) has the molecular formula C33H31F5N6O3S and a molecular weight of 686.71 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-fluoro-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-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID162435292
Molecular FormulaC33H31F5N6O3S
Molecular Weight686.71 g/mol
Exact Mass686.21
IUPAC NameN-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(F)cccc4C(F)(F)F)cc3)CC2)nn1
InChIInChI=1S/C33H31F5N6O3S/c1-20(45)32-31(25-17-23(34)7-10-28(25)40-32)29-19-44(42-41-29)18-21-11-14-43(15-12-21)16-13-39-48(46,47)24-8-5-22(6-9-24)30-26(33(36,37)38)3-2-4-27(30)35/h2-10,17,19,21,39-40H,11-16,18H2,1H3
InChIKeyMOQFEQARNIIZCI-UHFFFAOYSA-N
XLogP6.28
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.71
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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-fluoro-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-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide (CID 162435292) is N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-fluoro-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-fluoro-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-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide is CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(F)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-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is MOQFEQARNIIZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F5N6O3S/c1-20(45)32-31(25-17-23(34)7-10-28(25)40-32)29-19-44(42-41-29)18-21-11-14-43(15-12-21)16-13-39-48(46,47)24-8-5-22(6-9-24)30-26(33(36,37)38)3-2-4-27(30)35/h2-10,17,19,21,39-40H,11-16,18H2,1H3.
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-fluoro-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-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 686.71 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 162435292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).