3-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoic acid

C21H22ClF4N3O3 — CID 16678995

IUPAC3-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(CC(=O)O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22ClF4N3O3/c1-12-19(22)20(21(24,25)26)27-29(12)11-17(30)28-8-6-14(7-9-28)16(10-18(31)32)13-2-4-15(23)5-3-13/h2-5,14,16H,6-11H2,1H3,(H,31,32)
InChIKeyLBXHLANIXQAYNW-UHFFFAOYSA-N
MW475.87 g/mol
LogP4.50
Rot. Bonds6

About 3-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoic acid

3-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 16678995) has the molecular formula C21H22ClF4N3O3 and a molecular weight of 475.87 g/mol. Its IUPAC name is 3-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoic acid
PubChem CID16678995
Molecular FormulaC21H22ClF4N3O3
Molecular Weight475.87 g/mol
Exact Mass475.13
IUPAC Name3-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoic acid
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(CC(=O)O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22ClF4N3O3/c1-12-19(22)20(21(24,25)26)27-29(12)11-17(30)28-8-6-14(7-9-28)16(10-18(31)32)13-2-4-15(23)5-3-13/h2-5,14,16H,6-11H2,1H3,(H,31,32)
InChIKeyLBXHLANIXQAYNW-UHFFFAOYSA-N
XLogP4.50
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.87
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzoyl-4-{[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperazine
CID 1349977
1-benzyl-4-{[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperazine
CID 1202818
3-[5-[(2R)-3-methyl-2-phenylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 95896769
1-[2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetyl]-4-(4-chloro-phenyl)-piperidine-4-carboxylic acid methyl ester
CID 16128274
1-[2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetyl]-4-(4-chloro-phenyl)-piperidine-4-carboxylic acid
CID 16128275
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone
CID 16128276
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 16128354
1-[2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetyl]-4-(4-chloro-phenyl)-piperidine-4-carboxylic acid diethylamide
CID 16128357
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]ethanone
CID 16678897
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone
CID 16678898
1-[4-[2-Amino-1-(4-fluorophenyl)ethyl]piperidin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 16678899
2-[1-[2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetic acid
CID 16678900

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoic acid (CID 16678995) is 3-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoic acid is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(CC(=O)O)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is LBXHLANIXQAYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF4N3O3/c1-12-19(22)20(21(24,25)26)27-29(12)11-17(30)28-8-6-14(7-9-28)16(10-18(31)32)13-2-4-15(23)5-3-13/h2-5,14,16H,6-11H2,1H3,(H,31,32).
What are the key properties of 3-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoic acid?
3-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 475.87 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 16678995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).