1-[4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid

C22H26F3N5O3 — CID 135384114

IUPAC1-[4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCCC3)CC2)n1
InChIInChI=1S/C22H26F3N5O3/c23-22(24,25)17-5-4-16(19(14-17)28-7-2-1-3-8-28)15-27-10-12-29(13-11-27)21(33)30-9-6-18(26-30)20(31)32/h4-6,9,14H,1-3,7-8,10-13,15H2,(H,31,32)
InChIKeyGESKXGZRJRSLFD-UHFFFAOYSA-N
MW465.48 g/mol
LogP3.38
Rot. Bonds4

About 1-[4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid

1-[4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135384114) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-[4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID135384114
Molecular FormulaC22H26F3N5O3
Molecular Weight465.48 g/mol
Exact Mass465.20
IUPAC Name1-[4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCCC3)CC2)n1
InChIInChI=1S/C22H26F3N5O3/c23-22(24,25)17-5-4-16(19(14-17)28-7-2-1-3-8-28)15-27-10-12-29(13-11-27)21(33)30-9-6-18(26-30)20(31)32/h4-6,9,14H,1-3,7-8,10-13,15H2,(H,31,32)
InChIKeyGESKXGZRJRSLFD-UHFFFAOYSA-N
XLogP3.38
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US11655217, Example 410
CID 135383761
1-((R)-4-(2-((S)-3-fluoropyrrolidin-1-yl)-4-(trifluoromethyl)-benzyl)-2-methylpiperazine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135383767
1-(1-(2-(8-oxa-3-azabicyclo[3.2.1]-octan-3-yl)-4-(trifluoromethyl)-benzyl)-1,8-diazaspiro[4.5]-decane-8-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135383774
1-(4-(2-((2R,5R)-2,5-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-benzyl)piperazine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135383830
(R)-1-(2-methyl-4-((3-(trifluoromethyl)-[1,1''-biphenyl]-4-yl)methyl)-piperazine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384005
1-(4-(2-(pyrrolidin-1-yl)-4-(trifluoromethyl)-benzyl)-piperazine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384031
(R)-1-(2-methyl-4-(2-(pyrrolidin-1-yl)-4-(trifluoromethyl)-benzyl)piperazine-1-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384044
1-(4-((2-((2R,5R)-2,5-dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-benzyl)-(methyl)amino)-4-methylpiperidine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384094
1-(1-(3-methyl-5-(trifluoromethyl)-benzyl)-1,8-diazaspiro[4.5]-decane-8-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384098
1-[4-[[2-Morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384105
1-(4-((3-(pyrrolidin-1-yl)-5-(trifluoromethyl)-benzyl)-oxy)piperidine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384270
1-(1-(3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-5-(trifluoromethyl)-benzyl)-1,8-diazaspiro[4.5]-decane-8-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384272

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid (CID 135384114) is 1-[4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCCC3)CC2)n1.
What is the InChIKey of 1-[4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is GESKXGZRJRSLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c23-22(24,25)17-5-4-16(19(14-17)28-7-2-1-3-8-28)15-27-10-12-29(13-11-27)21(33)30-9-6-18(26-30)20(31)32/h4-6,9,14H,1-3,7-8,10-13,15H2,(H,31,32).
What are the key properties of 1-[4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid?
1-[4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 465.48 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135384114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).