1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid

C22H25F3N4O4 — CID 135384270

IUPAC1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CCC(OCc3cc(N4CCCC4)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C22H25F3N4O4/c23-22(24,25)16-11-15(12-17(13-16)27-6-1-2-7-27)14-33-18-3-8-28(9-4-18)21(32)29-10-5-19(26-29)20(30)31/h5,10-13,18H,1-4,6-9,14H2,(H,30,31)
InChIKeyZRZNAGYOARGRSW-UHFFFAOYSA-N
MW466.46 g/mol
LogP3.85
Rot. Bonds5

About 1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid

1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135384270) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID135384270
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC Name1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CCC(OCc3cc(N4CCCC4)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C22H25F3N4O4/c23-22(24,25)16-11-15(12-17(13-16)27-6-1-2-7-27)14-33-18-3-8-28(9-4-18)21(32)29-10-5-19(26-29)20(30)31/h5,10-13,18H,1-4,6-9,14H2,(H,30,31)
InChIKeyZRZNAGYOARGRSW-UHFFFAOYSA-N
XLogP3.85
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.85
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
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-(2-(pyrrolidin-1-yl)-4-(trifluoromethyl)-phenoxy)-piperidine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384241
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
1-(4-methyl-4-(methyl(2-(piperidin-1-yl)-4-(trifluoromethyl)-benzyl)amino)-piperidine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384276

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid (CID 135384270) is 1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(C(=O)N2CCC(OCc3cc(N4CCCC4)cc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is ZRZNAGYOARGRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O4/c23-22(24,25)16-11-15(12-17(13-16)27-6-1-2-7-27)14-33-18-3-8-28(9-4-18)21(32)29-10-5-19(26-29)20(30)31/h5,10-13,18H,1-4,6-9,14H2,(H,30,31).
What are the key properties of 1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 466.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135384270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).