4-[4-[5-[2-(3-ethoxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide

C30H29F3N4O5S — CID 169271188

IUPAC4-[4-[5-[2-(3-ethoxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESCCOc1cccc(C#Cc2cncc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc4)CC3)c2)c1
InChIInChI=1S/C30H29F3N4O5S/c1-2-42-27-5-3-4-22(19-27)6-7-23-18-25(21-34-20-23)29(39)37-15-13-36(14-16-37)26-10-8-24(9-11-26)28(38)35-43(40,41)17-12-30(31,32)33/h3-5,8-11,18-21H,2,12-17H2,1H3,(H,35,38)
InChIKeyHBZVAVVRHABLTE-UHFFFAOYSA-N
MW614.65 g/mol
LogP3.85
Rot. Bonds8

About 4-[4-[5-[2-(3-ethoxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide

4-[4-[5-[2-(3-ethoxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (PubChem CID 169271188) has the molecular formula C30H29F3N4O5S and a molecular weight of 614.65 g/mol. Its IUPAC name is 4-[4-[5-[2-(3-ethoxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.

Molecular Properties

Compound Name4-[4-[5-[2-(3-ethoxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
PubChem CID169271188
Molecular FormulaC30H29F3N4O5S
Molecular Weight614.65 g/mol
Exact Mass614.18
IUPAC Name4-[4-[5-[2-(3-ethoxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
SMILESCCOc1cccc(C#Cc2cncc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc4)CC3)c2)c1
InChIInChI=1S/C30H29F3N4O5S/c1-2-42-27-5-3-4-22(19-27)6-7-23-18-25(21-34-20-23)29(39)37-15-13-36(14-16-37)26-10-8-24(9-11-26)28(38)35-43(40,41)17-12-30(31,32)33/h3-5,8-11,18-21H,2,12-17H2,1H3,(H,35,38)
InChIKeyHBZVAVVRHABLTE-UHFFFAOYSA-N
XLogP3.85
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.65
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US10023592, Example 57
CID 118022094
5-[(4-methoxyphenyl)sulfonylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 6624287
N-{5-[4-(4-Fluorophenyl)piperazine-1-carbonyl]pyridin-3-YL}-4-methoxybenzene-1-sulfonamide
CID 6624309
3-{[1-(ethylsulfonyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
CID 72863514
N-hydroxy-1-(pyridine-3-carbonyl)-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-4-carboxamide
CID 21068631
N-hydroxy-1-(pyridine-3-carbonyl)-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]piperazin-1-yl]sulfonylpiperidine-3-carboxamide
CID 21068632
6-(3-ethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 58639401
4-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 69185432
4-[(4-methoxy-3-methylpyridin-2-yl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]benzamide
CID 69185434
N-[2-[N-ethyl-2-(2,2,2-trifluoroethylsulfonylamino)anilino]ethyl]-N-methyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxamide
CID 88293463
N-[4-[4-[(3-fluoro-4-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,8a-dihydroquinoline-8-sulfonamide
CID 129042823
1-[3-Methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine
CID 129042827

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[2-(3-ethoxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The IUPAC name of 4-[4-[5-[2-(3-ethoxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide (CID 169271188) is 4-[4-[5-[2-(3-ethoxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide.
What is the SMILES notation for 4-[4-[5-[2-(3-ethoxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The canonical SMILES for 4-[4-[5-[2-(3-ethoxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is CCOc1cccc(C#Cc2cncc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)CCC(F)(F)F)cc4)CC3)c2)c1.
What is the InChIKey of 4-[4-[5-[2-(3-ethoxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
The InChIKey is HBZVAVVRHABLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O5S/c1-2-42-27-5-3-4-22(19-27)6-7-23-18-25(21-34-20-23)29(39)37-15-13-36(14-16-37)26-10-8-24(9-11-26)28(38)35-43(40,41)17-12-30(31,32)33/h3-5,8-11,18-21H,2,12-17H2,1H3,(H,35,38).
What are the key properties of 4-[4-[5-[2-(3-ethoxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide?
4-[4-[5-[2-(3-ethoxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide has a molecular weight of 614.65 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[2-(3-ethoxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide is sourced from PubChem (CID 169271188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).