4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide

C26H25F3N4O5S — CID 67407732

IUPAC4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(Oc3cccnc3)cc2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H25F3N4O5S/c1-18(34)32-13-14-33(24(17-32)25(35)31-15-19-4-6-20(7-5-19)26(27,28)29)39(36,37)23-10-8-21(9-11-23)38-22-3-2-12-30-16-22/h2-12,16,24H,13-15,17H2,1H3,(H,31,35)
InChIKeyOVNOBMICTTZTKP-UHFFFAOYSA-N
MW562.57 g/mol
LogP3.43
Rot. Bonds7

About 4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide

4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide (PubChem CID 67407732) has the molecular formula C26H25F3N4O5S and a molecular weight of 562.57 g/mol. Its IUPAC name is 4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
PubChem CID67407732
Molecular FormulaC26H25F3N4O5S
Molecular Weight562.57 g/mol
Exact Mass562.15
IUPAC Name4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(Oc3cccnc3)cc2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H25F3N4O5S/c1-18(34)32-13-14-33(24(17-32)25(35)31-15-19-4-6-20(7-5-19)26(27,28)29)39(36,37)23-10-8-21(9-11-23)38-22-3-2-12-30-16-22/h2-12,16,24H,13-15,17H2,1H3,(H,31,35)
InChIKeyOVNOBMICTTZTKP-UHFFFAOYSA-N
XLogP3.43
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetyl-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 67408925
1-(4-acetamidophenyl)sulfonyl-4-acetyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25057106
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409247
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056318
4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 67409945
4-acetyl-1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide;hydrochloride
CID 67412551
(2R)-4-acetyl-N-[[4-(3-hydroxypropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409755
(2R)-4-(2-pyridin-4-ylacetyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87387952
4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
CID 69101937
(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67409830
(2R)-4-(2-imidazol-1-ylacetyl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409579
4-acetyl-1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-hydroxypiperazine-2-carboxamide
CID 22592870

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The IUPAC name of 4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide (CID 67407732) is 4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide.
What is the SMILES notation for 4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The canonical SMILES for 4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide is CC(=O)N1CCN(S(=O)(=O)c2ccc(Oc3cccnc3)cc2)C(C(=O)NCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The InChIKey is OVNOBMICTTZTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O5S/c1-18(34)32-13-14-33(24(17-32)25(35)31-15-19-4-6-20(7-5-19)26(27,28)29)39(36,37)23-10-8-21(9-11-23)38-22-3-2-12-30-16-22/h2-12,16,24H,13-15,17H2,1H3,(H,31,35).
What are the key properties of 4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide has a molecular weight of 562.57 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 67407732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).