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

C42H38F6N4O5S2 — CID 169271132

IUPAC4-[4-[3-(3-ethoxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCCOc1cccc(-c2cc(C(=O)N3CCN(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/C42H38F6N4O5S2/c1-2-57-34-8-6-7-29(26-34)30-23-31(25-32(24-30)41(43,44)45)40(54)52-20-18-51(19-21-52)33-13-11-28(12-14-33)39(53)50-59(55,56)36-15-16-38(37(27-36)42(46,47)48)49-17-22-58-35-9-4-3-5-10-35/h3-16,23-27,49H,2,17-22H2,1H3,(H,50,53)
InChIKeyYUBSVEMWCOJKBF-UHFFFAOYSA-N
MW856.91 g/mol
LogP9.08
Rot. Bonds13

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

4-[4-[3-(3-ethoxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (PubChem CID 169271132) has the molecular formula C42H38F6N4O5S2 and a molecular weight of 856.91 g/mol. Its IUPAC name is 4-[4-[3-(3-ethoxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[3-(3-ethoxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
PubChem CID169271132
Molecular FormulaC42H38F6N4O5S2
Molecular Weight856.91 g/mol
Exact Mass856.22
IUPAC Name4-[4-[3-(3-ethoxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILESCCOc1cccc(-c2cc(C(=O)N3CCN(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/C42H38F6N4O5S2/c1-2-57-34-8-6-7-29(26-34)30-23-31(25-32(24-30)41(43,44)45)40(54)52-20-18-51(19-21-52)33-13-11-28(12-14-33)39(53)50-59(55,56)36-15-16-38(37(27-36)42(46,47)48)49-17-22-58-35-9-4-3-5-10-35/h3-16,23-27,49H,2,17-22H2,1H3,(H,50,53)
InChIKeyYUBSVEMWCOJKBF-UHFFFAOYSA-N
XLogP9.08
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.91
LogP ≤ 59.08
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)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[3-(3-ethoxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (CID 169271132) is 4-[4-[3-(3-ethoxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[3-(3-ethoxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[3-(3-ethoxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is CCOc1cccc(-c2cc(C(=O)N3CCN(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)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
The InChIKey is YUBSVEMWCOJKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F6N4O5S2/c1-2-57-34-8-6-7-29(26-34)30-23-31(25-32(24-30)41(43,44)45)40(54)52-20-18-51(19-21-52)33-13-11-28(12-14-33)39(53)50-59(55,56)36-15-16-38(37(27-36)42(46,47)48)49-17-22-58-35-9-4-3-5-10-35/h3-16,23-27,49H,2,17-22H2,1H3,(H,50,53).
What are the key properties of 4-[4-[3-(3-ethoxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?
4-[4-[3-(3-ethoxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide has a molecular weight of 856.91 g/mol, XLogP of 9.08, 13 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)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 169271132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).