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

C25H32F3N5O3 — CID 135384276

IUPAC1-[4-methyl-4-[methyl-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCN(Cc1ccc(C(F)(F)F)cc1N1CCCCC1)C1(C)CCN(C(=O)n2ccc(C(=O)O)n2)CC1
InChIInChI=1S/C25H32F3N5O3/c1-24(9-14-32(15-10-24)23(36)33-13-8-20(29-33)22(34)35)30(2)17-18-6-7-19(25(26,27)28)16-21(18)31-11-4-3-5-12-31/h6-8,13,16H,3-5,9-12,14-15,17H2,1-2H3,(H,34,35)
InChIKeyGGSMYUVFWGIBJJ-UHFFFAOYSA-N
MW507.56 g/mol
LogP4.55
Rot. Bonds5

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

1-[4-methyl-4-[methyl-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135384276) has the molecular formula C25H32F3N5O3 and a molecular weight of 507.56 g/mol. Its IUPAC name is 1-[4-methyl-4-[methyl-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-methyl-4-[methyl-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID135384276
Molecular FormulaC25H32F3N5O3
Molecular Weight507.56 g/mol
Exact Mass507.25
IUPAC Name1-[4-methyl-4-[methyl-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCN(Cc1ccc(C(F)(F)F)cc1N1CCCCC1)C1(C)CCN(C(=O)n2ccc(C(=O)O)n2)CC1
InChIInChI=1S/C25H32F3N5O3/c1-24(9-14-32(15-10-24)23(36)33-13-8-20(29-33)22(34)35)30(2)17-18-6-7-19(25(26,27)28)16-21(18)31-11-4-3-5-12-31/h6-8,13,16H,3-5,9-12,14-15,17H2,1-2H3,(H,34,35)
InChIKeyGGSMYUVFWGIBJJ-UHFFFAOYSA-N
XLogP4.55
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-methyl-4-[methyl-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid with MolForge

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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
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-(2-(piperidin-1-yl)-4-(trifluoromethyl)-benzyl)-piperazine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384114
1-(4-((5-chloro-2-(trifluoromethyl)-benzyl)-(methyl)amino)-piperidine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384125
1-(4-((3-(pyrrolidin-1-yl)-5-(trifluoromethyl)-benzyl)-oxy)piperidine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384270

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-4-[methyl-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-methyl-4-[methyl-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid (CID 135384276) is 1-[4-methyl-4-[methyl-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-methyl-4-[methyl-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-methyl-4-[methyl-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid is CN(Cc1ccc(C(F)(F)F)cc1N1CCCCC1)C1(C)CCN(C(=O)n2ccc(C(=O)O)n2)CC1.
What is the InChIKey of 1-[4-methyl-4-[methyl-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is GGSMYUVFWGIBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O3/c1-24(9-14-32(15-10-24)23(36)33-13-8-20(29-33)22(34)35)30(2)17-18-6-7-19(25(26,27)28)16-21(18)31-11-4-3-5-12-31/h6-8,13,16H,3-5,9-12,14-15,17H2,1-2H3,(H,34,35).
What are the key properties of 1-[4-methyl-4-[methyl-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
1-[4-methyl-4-[methyl-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 507.56 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-4-[methyl-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135384276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).