2-[[1-(3-carbamoylpyrazole-1-carbonyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C20H22F3N5O4 — CID 135384050

IUPAC2-[[1-(3-carbamoylpyrazole-1-carbonyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESNC(=O)c1ccn(C(=O)N2CCC(N(CC(=O)O)Cc3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C20H22F3N5O4/c21-20(22,23)14-3-1-2-13(10-14)11-27(12-17(29)30)15-4-7-26(8-5-15)19(32)28-9-6-16(25-28)18(24)31/h1-3,6,9-10,15H,4-5,7-8,11-12H2,(H2,24,31)(H,29,30)
InChIKeyDCQZJCZZKDZWHG-UHFFFAOYSA-N
MW453.42 g/mol
LogP2.02
Rot. Bonds6

About 2-[[1-(3-carbamoylpyrazole-1-carbonyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[[1-(3-carbamoylpyrazole-1-carbonyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 135384050) has the molecular formula C20H22F3N5O4 and a molecular weight of 453.42 g/mol. Its IUPAC name is 2-[[1-(3-carbamoylpyrazole-1-carbonyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3-carbamoylpyrazole-1-carbonyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID135384050
Molecular FormulaC20H22F3N5O4
Molecular Weight453.42 g/mol
Exact Mass453.16
IUPAC Name2-[[1-(3-carbamoylpyrazole-1-carbonyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESNC(=O)c1ccn(C(=O)N2CCC(N(CC(=O)O)Cc3cccc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C20H22F3N5O4/c21-20(22,23)14-3-1-2-13(10-14)11-27(12-17(29)30)15-4-7-26(8-5-15)19(32)28-9-6-16(25-28)18(24)31/h1-3,6,9-10,15H,4-5,7-8,11-12H2,(H2,24,31)(H,29,30)
InChIKeyDCQZJCZZKDZWHG-UHFFFAOYSA-N
XLogP2.02
TPSA121.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(2-Hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide
CID 135383772
(R)-1-(2-methyl-4-((3-(trifluoromethyl)-[1,1''-biphenyl]-4-yl)methyl)-piperazine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384005
(R)-1-(2-methyl-4-(2-(pyrrolidin-1-yl)-4-(trifluoromethyl)-benzyl)piperazine-1-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384044
1-(1-(3-methyl-5-(trifluoromethyl)-benzyl)-1,8-diazaspiro[4.5]-decane-8-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384098
1-(2-(3-(trifluoromethyl)-benzyl)-2,8-diazaspiro[4.5]-decane-8-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384237
1-(4-methyl-4-methyl(3-(trifluoromethyl)-benzyl)amino)-piperidine-1-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384261
1-((2R,4R)-2-methyl-4-(methyl(3-(trifluoromethyl)-benzyl)amino)-piperidine-1-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384262
1-((2S,4R)-2-methyl-4-(methyl(3-(trifluoromethyl)-benzyl)amino)-piperidine-1-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384277
1-(4-methyl-4-(methyl(3-(pyrrolidin-1-yl)-5-(trifluoromethyl)-benzyl)amino)-piperidine-1-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384441
1-(4-(2-(pyrrolidin-1-yl)-4-(trifluoromethyl)-benzyl)piperazine-1-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384464
N-methyl-1-(5-(3-(trifluoromethyl)-benzyl)-octahydropyrrolo-[3,4-c]pyrrole-2-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384504
1-((2R,4S)-2-methyl-4-(methyl(3-(trifluoromethyl)-benzyl)amino)-piperidine-1-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384530

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-carbamoylpyrazole-1-carbonyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[1-(3-carbamoylpyrazole-1-carbonyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 135384050) is 2-[[1-(3-carbamoylpyrazole-1-carbonyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(3-carbamoylpyrazole-1-carbonyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[1-(3-carbamoylpyrazole-1-carbonyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid is NC(=O)c1ccn(C(=O)N2CCC(N(CC(=O)O)Cc3cccc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 2-[[1-(3-carbamoylpyrazole-1-carbonyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is DCQZJCZZKDZWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O4/c21-20(22,23)14-3-1-2-13(10-14)11-27(12-17(29)30)15-4-7-26(8-5-15)19(32)28-9-6-16(25-28)18(24)31/h1-3,6,9-10,15H,4-5,7-8,11-12H2,(H2,24,31)(H,29,30).
What are the key properties of 2-[[1-(3-carbamoylpyrazole-1-carbonyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[[1-(3-carbamoylpyrazole-1-carbonyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 453.42 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-carbamoylpyrazole-1-carbonyl)piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 135384050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).