4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide

About 4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide

4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (PubChem CID 169273342) has the molecular formula C40H37F4N5O5S2 and a molecular weight of 807.89 g/mol. Its IUPAC name is 4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name	4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
PubChem CID	169273342
Molecular Formula	C40H37F4N5O5S2
Molecular Weight	807.89 g/mol
Exact Mass	807.22
IUPAC Name	4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
SMILES	CCOc1cncc(-c2ccc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)cc4)CC3)cc2F)c1
InChI	InChI=1S/C40H37F4N5O5S2/c1-2-54-31-22-29(25-45-26-31)34-14-10-28(23-36(34)41)39(51)49-19-17-48(18-20-49)30-11-8-27(9-12-30)38(50)47-56(52,53)33-13-15-37(35(24-33)40(42,43)44)46-16-21-55-32-6-4-3-5-7-32/h3-15,22-26,46H,2,16-21H2,1H3,(H,47,50)
InChIKey	IGUJDDZLPCKDFI-UHFFFAOYSA-N
XLogP	7.59
TPSA	120.94 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	13
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.89
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (CID 169273342) is 4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is CCOc1cncc(-c2ccc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)cc4)CC3)cc2F)c1.

What is the InChIKey of 4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

The InChIKey is IGUJDDZLPCKDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F4N5O5S2/c1-2-54-31-22-29(25-45-26-31)34-14-10-28(23-36(34)41)39(51)49-19-17-48(18-20-49)30-11-8-27(9-12-30)38(50)47-56(52,53)33-13-15-37(35(24-33)40(42,43)44)46-16-21-55-32-6-4-3-5-7-32/h3-15,22-26,46H,2,16-21H2,1H3,(H,47,50).

What are the key properties of 4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide has a molecular weight of 807.89 g/mol, XLogP of 7.59, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(5-ethoxy-3-pyridinyl)-3-fluorobenzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 169273342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).