4-(4-methoxyphenyl)-2-[[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetyl]amino]butanoic acid

C18H20F3N3O4 — CID 167828543

IUPAC4-(4-methoxyphenyl)-2-[[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetyl]amino]butanoic acid
SMILESCOc1ccc(CCC(NC(=O)Cc2ccn(CC(F)(F)F)n2)C(=O)O)cc1
InChIInChI=1S/C18H20F3N3O4/c1-28-14-5-2-12(3-6-14)4-7-15(17(26)27)22-16(25)10-13-8-9-24(23-13)11-18(19,20)21/h2-3,5-6,8-9,15H,4,7,10-11H2,1H3,(H,22,25)(H,26,27)
InChIKeySJULSWSBCBHLLI-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.20
Rot. Bonds9

About 4-(4-methoxyphenyl)-2-[[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetyl]amino]butanoic acid

4-(4-methoxyphenyl)-2-[[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetyl]amino]butanoic acid (PubChem CID 167828543) has the molecular formula C18H20F3N3O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-[[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-[[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetyl]amino]butanoic acid
PubChem CID167828543
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC Name4-(4-methoxyphenyl)-2-[[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetyl]amino]butanoic acid
SMILESCOc1ccc(CCC(NC(=O)Cc2ccn(CC(F)(F)F)n2)C(=O)O)cc1
InChIInChI=1S/C18H20F3N3O4/c1-28-14-5-2-12(3-6-14)4-7-15(17(26)27)22-16(25)10-13-8-9-24(23-13)11-18(19,20)21/h2-3,5-6,8-9,15H,4,7,10-11H2,1H3,(H,22,25)(H,26,27)
InChIKeySJULSWSBCBHLLI-UHFFFAOYSA-N
XLogP2.20
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 10436554
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2-(3-((3,5-bis(4-(trifluoromethoxy)phenyl)-1H-pyrazol-1-yl)methyl)benzamido)acetic acid
CID 53325825
3-[[4-[1-[4-[3-Methyl-4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoic acid
CID 60151793
3-[1-(2-Carboxyethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid
CID 2389022
N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}glycine
CID 1287692
methyl 3-({[3-(4-methoxyphenyl)-1-methyl-1H-pyrazol-5-yl]carbonyl}amino)propanoate
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(3-fluoro-4-methoxyphenyl)[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid
CID 72893434
5-[2-(4-methoxyphenyl)acetyl]-N,2-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-7-carboxamide
CID 110248212
(2S)-2-[[2-[4-(2-methylpyrazol-3-yl)phenoxy]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 177644893
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 126463553
N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-[[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetyl]amino]butanoic acid?
The IUPAC name of 4-(4-methoxyphenyl)-2-[[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetyl]amino]butanoic acid (CID 167828543) is 4-(4-methoxyphenyl)-2-[[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-[[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-(4-methoxyphenyl)-2-[[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetyl]amino]butanoic acid is COc1ccc(CCC(NC(=O)Cc2ccn(CC(F)(F)F)n2)C(=O)O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-[[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetyl]amino]butanoic acid?
The InChIKey is SJULSWSBCBHLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4/c1-28-14-5-2-12(3-6-14)4-7-15(17(26)27)22-16(25)10-13-8-9-24(23-13)11-18(19,20)21/h2-3,5-6,8-9,15H,4,7,10-11H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 4-(4-methoxyphenyl)-2-[[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetyl]amino]butanoic acid?
4-(4-methoxyphenyl)-2-[[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetyl]amino]butanoic acid has a molecular weight of 399.37 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-[[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 167828543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).