(2R)-4-acetyl-N-[1-(1H-pyrazol-4-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

C21H26F3N5O5S — CID 67410368

IUPAC(2R)-4-acetyl-N-[1-(1H-pyrazol-4-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCCC(NC(=O)[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cn[nH]c1
InChIInChI=1S/C21H26F3N5O5S/c1-3-4-18(15-11-25-26-12-15)27-20(31)19-13-28(14(2)30)9-10-29(19)35(32,33)17-7-5-16(6-8-17)34-21(22,23)24/h5-8,11-12,18-19H,3-4,9-10,13H2,1-2H3,(H,25,26)(H,27,31)/t18?,19-/m1/s1
InChIKeyPOEQZMUHBUDFFE-MUMRKEEXSA-N
MW517.53 g/mol
LogP2.19
Rot. Bonds8

About (2R)-4-acetyl-N-[1-(1H-pyrazol-4-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

(2R)-4-acetyl-N-[1-(1H-pyrazol-4-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 67410368) has the molecular formula C21H26F3N5O5S and a molecular weight of 517.53 g/mol. Its IUPAC name is (2R)-4-acetyl-N-[1-(1H-pyrazol-4-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-acetyl-N-[1-(1H-pyrazol-4-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID67410368
Molecular FormulaC21H26F3N5O5S
Molecular Weight517.53 g/mol
Exact Mass517.16
IUPAC Name(2R)-4-acetyl-N-[1-(1H-pyrazol-4-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCCC(NC(=O)[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cn[nH]c1
InChIInChI=1S/C21H26F3N5O5S/c1-3-4-18(15-11-25-26-12-15)27-20(31)19-13-28(14(2)30)9-10-29(19)35(32,33)17-7-5-16(6-8-17)34-21(22,23)24/h5-8,11-12,18-19H,3-4,9-10,13H2,1-2H3,(H,25,26)(H,27,31)/t18?,19-/m1/s1
InChIKeyPOEQZMUHBUDFFE-MUMRKEEXSA-N
XLogP2.19
TPSA124.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-acetyl-N-(piperidin-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410564
(2R)-4-acetyl-N-[[4-(3-hydroxypropyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409755
(2R)-4-acetyl-N-[(5-phenylthiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67408733
4-acetyl-1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-hydroxypiperazine-2-carboxamide
CID 22592870
(3R)-3-N-[(4-propan-2-ylphenyl)methyl]-1-N-pyridin-4-yl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67407448
(2R)-4-(2-pyridin-4-ylacetyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87387952
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056318
(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-propylphenyl)methyl]piperazine-2-carboxamide
CID 67411867
6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid
CID 67411940
4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 67409945
4-acetyl-1-(4-pyridin-3-yloxyphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 67407732

Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-N-[1-(1H-pyrazol-4-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-4-acetyl-N-[1-(1H-pyrazol-4-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (CID 67410368) is (2R)-4-acetyl-N-[1-(1H-pyrazol-4-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-acetyl-N-[1-(1H-pyrazol-4-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-4-acetyl-N-[1-(1H-pyrazol-4-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is CCCC(NC(=O)[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cn[nH]c1.
What is the InChIKey of (2R)-4-acetyl-N-[1-(1H-pyrazol-4-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is POEQZMUHBUDFFE-MUMRKEEXSA-N. The full InChI is InChI=1S/C21H26F3N5O5S/c1-3-4-18(15-11-25-26-12-15)27-20(31)19-13-28(14(2)30)9-10-29(19)35(32,33)17-7-5-16(6-8-17)34-21(22,23)24/h5-8,11-12,18-19H,3-4,9-10,13H2,1-2H3,(H,25,26)(H,27,31)/t18?,19-/m1/s1.
What are the key properties of (2R)-4-acetyl-N-[1-(1H-pyrazol-4-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
(2R)-4-acetyl-N-[1-(1H-pyrazol-4-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 517.53 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-acetyl-N-[1-(1H-pyrazol-4-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67410368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).