2-[2-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)anilino]acetic acid

C19H22F3N5O6S — CID 142482934

IUPAC2-[2-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)anilino]acetic acid
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3NCC(=O)O)CC2)n1
InChIInChI=1S/C19H22F3N5O6S/c1-34(31,32)25-16-6-9-27(24-16)18(30)26-7-4-13(5-8-26)33-15-3-2-12(19(20,21)22)10-14(15)23-11-17(28)29/h2-3,6,9-10,13,23H,4-5,7-8,11H2,1H3,(H,24,25)(H,28,29)
InChIKeyAXNRLAUARWLGKT-UHFFFAOYSA-N
MW505.48 g/mol
LogP2.28
Rot. Bonds7

About 2-[2-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)anilino]acetic acid

2-[2-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)anilino]acetic acid (PubChem CID 142482934) has the molecular formula C19H22F3N5O6S and a molecular weight of 505.48 g/mol. Its IUPAC name is 2-[2-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)anilino]acetic acid
PubChem CID142482934
Molecular FormulaC19H22F3N5O6S
Molecular Weight505.48 g/mol
Exact Mass505.12
IUPAC Name2-[2-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)anilino]acetic acid
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3NCC(=O)O)CC2)n1
InChIInChI=1S/C19H22F3N5O6S/c1-34(31,32)25-16-6-9-27(24-16)18(30)26-7-4-13(5-8-26)33-15-3-2-12(19(20,21)22)10-14(15)23-11-17(28)29/h2-3,6,9-10,13,23H,4-5,7-8,11H2,1H3,(H,24,25)(H,28,29)
InChIKeyAXNRLAUARWLGKT-UHFFFAOYSA-N
XLogP2.28
TPSA142.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[4-[[2-(azetidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413173
N-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139427945
1-[3-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 139413387
N-[1-[4-[4-methyl-3-(1,2,4-oxadiazol-2-ium-2-yl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 159090891
N-[1-[3-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483088
tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 135332237
N-[1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413315
N-[1-[4-[[2-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413231
N-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]acetamide
CID 142482945
N-[1-[(3S,4S)-3-fluoro-4-[3-(4-fluoropiperidin-1-yl)-4-methylphenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 148534211
N-[1-[4-[[3-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413346
N-[1-[4-[[3-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483158

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)anilino]acetic acid?
The IUPAC name of 2-[2-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)anilino]acetic acid (CID 142482934) is 2-[2-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)anilino]acetic acid.
What is the SMILES notation for 2-[2-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)anilino]acetic acid?
The canonical SMILES for 2-[2-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)anilino]acetic acid is CS(=O)(=O)Nc1ccn(C(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3NCC(=O)O)CC2)n1.
What is the InChIKey of 2-[2-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)anilino]acetic acid?
The InChIKey is AXNRLAUARWLGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O6S/c1-34(31,32)25-16-6-9-27(24-16)18(30)26-7-4-13(5-8-26)33-15-3-2-12(19(20,21)22)10-14(15)23-11-17(28)29/h2-3,6,9-10,13,23H,4-5,7-8,11H2,1H3,(H,24,25)(H,28,29).
What are the key properties of 2-[2-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)anilino]acetic acid?
2-[2-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)anilino]acetic acid has a molecular weight of 505.48 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)anilino]acetic acid is sourced from PubChem (CID 142482934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).