4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide

C23H20F4N4O3S — CID 6616793

IUPAC4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C23H20F4N4O3S/c24-19-8-7-16(22(32)29-18-5-3-4-17(15-18)23(25,26)27)14-20(19)35(33,34)31-12-10-30(11-13-31)21-6-1-2-9-28-21/h1-9,14-15H,10-13H2,(H,29,32)
InChIKeyBPANCEMQDVCSPC-UHFFFAOYSA-N
MW508.50 g/mol
LogP4.00
Rot. Bonds5

About 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide

4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 6616793) has the molecular formula C23H20F4N4O3S and a molecular weight of 508.50 g/mol. Its IUPAC name is 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID6616793
Molecular FormulaC23H20F4N4O3S
Molecular Weight508.50 g/mol
Exact Mass508.12
IUPAC Name4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C23H20F4N4O3S/c24-19-8-7-16(22(32)29-18-5-3-4-17(15-18)23(25,26)27)14-20(19)35(33,34)31-12-10-30(11-13-31)21-6-1-2-9-28-21/h1-9,14-15H,10-13H2,(H,29,32)
InChIKeyBPANCEMQDVCSPC-UHFFFAOYSA-N
XLogP4.00
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzamide
CID 5072686
3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 126479404
4-methyl-3-piperidin-1-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4798285
4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684216
4-fluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 27241778
N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 121112867
4-fluoro-N-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 4089871
4-fluoro-N-(3-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 3248945
N-(3-ethynylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 43042263
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 109172440
(4-pyridin-2-ylpiperazin-1-yl)-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 112790807
4-fluoro-N-[3-(pyrazol-1-ylmethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46424018

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 6616793) is 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BPANCEMQDVCSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O3S/c24-19-8-7-16(22(32)29-18-5-3-4-17(15-18)23(25,26)27)14-20(19)35(33,34)31-12-10-30(11-13-31)21-6-1-2-9-28-21/h1-9,14-15H,10-13H2,(H,29,32).
What are the key properties of 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide?
4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 508.50 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 6616793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).