N-tert-butylsulfonyl-4-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide

C30H33F3N4O5S — CID 169271964

IUPACN-tert-butylsulfonyl-4-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
SMILESCCOc1cncc(-c2cc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)C(C)(C)C)cc4)CC3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C30H33F3N4O5S/c1-5-42-26-17-23(18-34-19-26)21-14-22(16-24(15-21)30(31,32)33)28(39)37-12-10-36(11-13-37)25-8-6-20(7-9-25)27(38)35-43(40,41)29(2,3)4/h6-9,14-19H,5,10-13H2,1-4H3,(H,35,38)
InChIKeyUGJJOJXYZIVVJL-UHFFFAOYSA-N
MW618.68 g/mol
LogP4.99
Rot. Bonds7

About N-tert-butylsulfonyl-4-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide

N-tert-butylsulfonyl-4-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide (PubChem CID 169271964) has the molecular formula C30H33F3N4O5S and a molecular weight of 618.68 g/mol. Its IUPAC name is N-tert-butylsulfonyl-4-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-tert-butylsulfonyl-4-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
PubChem CID169271964
Molecular FormulaC30H33F3N4O5S
Molecular Weight618.68 g/mol
Exact Mass618.21
IUPAC NameN-tert-butylsulfonyl-4-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
SMILESCCOc1cncc(-c2cc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)C(C)(C)C)cc4)CC3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C30H33F3N4O5S/c1-5-42-26-17-23(18-34-19-26)21-14-22(16-24(15-21)30(31,32)33)28(39)37-12-10-36(11-13-37)25-8-6-20(7-9-25)27(38)35-43(40,41)29(2,3)4/h6-9,14-19H,5,10-13H2,1-4H3,(H,35,38)
InChIKeyUGJJOJXYZIVVJL-UHFFFAOYSA-N
XLogP4.99
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.68
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169271767
N-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272117
N-tert-butylsulfonyl-4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
CID 169271097
N-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169271484
4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 169271114
4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylbenzamide
CID 169272742
4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169270910
6-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N,N-diethylpyridazine-3-carboxamide
CID 169272181
4-[4-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169273199
4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 169273342
4-[4-[3-tert-butyl-5-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-propylbenzamide
CID 169271030
6-[4-[3-tert-butyl-5-(5-ethoxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide
CID 169271479

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfonyl-4-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide?
The IUPAC name of N-tert-butylsulfonyl-4-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide (CID 169271964) is N-tert-butylsulfonyl-4-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-tert-butylsulfonyl-4-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-tert-butylsulfonyl-4-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide is CCOc1cncc(-c2cc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)C(C)(C)C)cc4)CC3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of N-tert-butylsulfonyl-4-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide?
The InChIKey is UGJJOJXYZIVVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O5S/c1-5-42-26-17-23(18-34-19-26)21-14-22(16-24(15-21)30(31,32)33)28(39)37-12-10-36(11-13-37)25-8-6-20(7-9-25)27(38)35-43(40,41)29(2,3)4/h6-9,14-19H,5,10-13H2,1-4H3,(H,35,38).
What are the key properties of N-tert-butylsulfonyl-4-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide?
N-tert-butylsulfonyl-4-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide has a molecular weight of 618.68 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfonyl-4-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 169271964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).