1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid

C19H20ClF3N4O3 — CID 135384125

IUPAC1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCN(Cc1cc(Cl)ccc1C(F)(F)F)C1CCN(C(=O)n2ccc(C(=O)O)n2)CC1
InChIInChI=1S/C19H20ClF3N4O3/c1-25(11-12-10-13(20)2-3-15(12)19(21,22)23)14-4-7-26(8-5-14)18(30)27-9-6-16(24-27)17(28)29/h2-3,6,9-10,14H,4-5,7-8,11H2,1H3,(H,28,29)
InChIKeyJEMFJPUDTAMBJN-UHFFFAOYSA-N
MW444.84 g/mol
LogP3.82
Rot. Bonds4

About 1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid

1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135384125) has the molecular formula C19H20ClF3N4O3 and a molecular weight of 444.84 g/mol. Its IUPAC name is 1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID135384125
Molecular FormulaC19H20ClF3N4O3
Molecular Weight444.84 g/mol
Exact Mass444.12
IUPAC Name1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCN(Cc1cc(Cl)ccc1C(F)(F)F)C1CCN(C(=O)n2ccc(C(=O)O)n2)CC1
InChIInChI=1S/C19H20ClF3N4O3/c1-25(11-12-10-13(20)2-3-15(12)19(21,22)23)14-4-7-26(8-5-14)18(30)27-9-6-16(24-27)17(28)29/h2-3,6,9-10,14H,4-5,7-8,11H2,1H3,(H,28,29)
InChIKeyJEMFJPUDTAMBJN-UHFFFAOYSA-N
XLogP3.82
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.84
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-((R)-4-(2-((S)-3-fluoropyrrolidin-1-yl)-4-(trifluoromethyl)-benzyl)-2-methylpiperazine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135383767
1-(2-(5-chloro-2-(trifluoromethyl)-benzyl)-2,7-diazaspiro[3.5]-nonane-7-carbonyl)-4-methyl-1H-pyrazole-3-carboxylic acid
CID 135383821
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
4-chloro-1-(2-(4-(pyrrolidin-1-yl)-2-(trifluoromethyl)-benzyl)-2,8-diazaspiro[4.5]-decane-8-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384018
4-Chloro-1-[2-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
CID 135384047
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
4-chloro-1-(2-(5-chloro-2-(trifluoromethyl)-benzyl)-2,7-diazaspiro[3.5]-nonane-7-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384113
4-chloro-1-(4-(((5-chloro-2-(trifluoromethyl)-benzyl)(methyl)-amino)-methyl)piperidine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384265
1-(4-methyl-4-(methyl(2-(piperidin-1-yl)-4-(trifluoromethyl)-benzyl)amino)-piperidine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384276
1-(2-(5-chloro-2-(trifluoromethyl)-benzyl)-2,8-diazaspiro[4.5]-decane-8-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384380

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid (CID 135384125) is 1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid is CN(Cc1cc(Cl)ccc1C(F)(F)F)C1CCN(C(=O)n2ccc(C(=O)O)n2)CC1.
What is the InChIKey of 1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is JEMFJPUDTAMBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O3/c1-25(11-12-10-13(20)2-3-15(12)19(21,22)23)14-4-7-26(8-5-14)18(30)27-9-6-16(24-27)17(28)29/h2-3,6,9-10,14H,4-5,7-8,11H2,1H3,(H,28,29).
What are the key properties of 1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 444.84 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135384125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).