4-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide

C42H40F6N4O4S2 — CID 169271637

IUPAC4-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCCOc1cccc(-c2cc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)cc4)CC3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C42H40F6N4O4S2/c1-2-56-35-8-6-7-31(26-35)32-23-29(24-33(25-32)41(43,44)45)28-51-18-20-52(21-19-51)34-13-11-30(12-14-34)40(53)50-58(54,55)37-15-16-39(38(27-37)42(46,47)48)49-17-22-57-36-9-4-3-5-10-36/h3-16,23-27,49H,2,17-22,28H2,1H3,(H,50,53)
InChIKeyNQVWDJUCKKRFJO-UHFFFAOYSA-N
MW842.93 g/mol
LogP9.44
Rot. Bonds14

About 4-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide

4-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (PubChem CID 169271637) has the molecular formula C42H40F6N4O4S2 and a molecular weight of 842.93 g/mol. Its IUPAC name is 4-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
PubChem CID169271637
Molecular FormulaC42H40F6N4O4S2
Molecular Weight842.93 g/mol
Exact Mass842.24
IUPAC Name4-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCCOc1cccc(-c2cc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)cc4)CC3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C42H40F6N4O4S2/c1-2-56-35-8-6-7-31(26-35)32-23-29(24-33(25-32)41(43,44)45)28-51-18-20-52(21-19-51)34-13-11-30(12-14-34)40(53)50-58(54,55)37-15-16-39(38(27-37)42(46,47)48)49-17-22-57-36-9-4-3-5-10-36/h3-16,23-27,49H,2,17-22,28H2,1H3,(H,50,53)
InChIKeyNQVWDJUCKKRFJO-UHFFFAOYSA-N
XLogP9.44
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.93
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (CID 169271637) is 4-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is CCOc1cccc(-c2cc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)cc4)CC3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The InChIKey is NQVWDJUCKKRFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F6N4O4S2/c1-2-56-35-8-6-7-31(26-35)32-23-29(24-33(25-32)41(43,44)45)28-51-18-20-52(21-19-51)34-13-11-30(12-14-34)40(53)50-58(54,55)37-15-16-39(38(27-37)42(46,47)48)49-17-22-57-36-9-4-3-5-10-36/h3-16,23-27,49H,2,17-22,28H2,1H3,(H,50,53).
What are the key properties of 4-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
4-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide has a molecular weight of 842.93 g/mol, XLogP of 9.44, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 169271637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).