4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide

C26H27F3N4O5S2 — CID 169270910

IUPAC4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESCCOc1cncc(-c2csc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc4)CC3)c2)c1
InChIInChI=1S/C26H27F3N4O5S2/c1-2-38-22-13-19(15-30-16-22)20-14-23(39-17-20)25(35)33-10-8-32(9-11-33)21-5-3-18(4-6-21)24(34)31-40(36,37)12-7-26(27,28)29/h3-6,13-17H,2,7-12H2,1H3,(H,31,34)
InChIKeyNMOHUXQJKHHBJA-UHFFFAOYSA-N
MW596.65 g/mol
LogP4.18
Rot. Bonds9

About 4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide

4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (PubChem CID 169270910) has the molecular formula C26H27F3N4O5S2 and a molecular weight of 596.65 g/mol. Its IUPAC name is 4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.

Molecular Properties

Compound Name4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
PubChem CID169270910
Molecular FormulaC26H27F3N4O5S2
Molecular Weight596.65 g/mol
Exact Mass596.14
IUPAC Name4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESCCOc1cncc(-c2csc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc4)CC3)c2)c1
InChIInChI=1S/C26H27F3N4O5S2/c1-2-38-22-13-19(15-30-16-22)20-14-23(39-17-20)25(35)33-10-8-32(9-11-33)21-5-3-18(4-6-21)24(34)31-40(36,37)12-7-26(27,28)29/h3-6,13-17H,2,7-12H2,1H3,(H,31,34)
InChIKeyNMOHUXQJKHHBJA-UHFFFAOYSA-N
XLogP4.18
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.65
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide with MolForge

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Related Compounds

N-tert-butylsulfonyl-4-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
CID 169271964
N-(1-adamantylmethylsulfonyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]benzamide
CID 169271615
4-[4-[4-(5-hydroxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169271020
6-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
CID 169272984
4-[4-[1-[4-(3-ethoxyphenyl)-2-fluorophenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169273123
4-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169272822
6-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271143
N-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272117
4-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169272795
4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169271817
4-[4-[3-[2-(5-hydroxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169273356
N-(1-adamantylmethylsulfonyl)-4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide
CID 169273209

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The IUPAC name of 4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (CID 169270910) is 4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.
What is the SMILES notation for 4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The canonical SMILES for 4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is CCOc1cncc(-c2csc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc4)CC3)c2)c1.
What is the InChIKey of 4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The InChIKey is NMOHUXQJKHHBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O5S2/c1-2-38-22-13-19(15-30-16-22)20-14-23(39-17-20)25(35)33-10-8-32(9-11-33)21-5-3-18(4-6-21)24(34)31-40(36,37)12-7-26(27,28)29/h3-6,13-17H,2,7-12H2,1H3,(H,31,34).
What are the key properties of 4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide has a molecular weight of 596.65 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is sourced from PubChem (CID 169270910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).