2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoic acid

C22H26F3N3O3 — CID 25126785

IUPAC2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoic acid
SMILESCC(C)(NC(=O)CC1CCC(c2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2)CC1)C(=O)O
InChIInChI=1S/C22H26F3N3O3/c1-21(2,20(30)31)26-19(29)11-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-12-18(28-27-17)22(23,24)25/h7-10,12-14H,3-6,11H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyPFGIAHXXGOBBOZ-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.74
Rot. Bonds6

About 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoic acid

2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoic acid (PubChem CID 25126785) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoic acid
PubChem CID25126785
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoic acid
SMILESCC(C)(NC(=O)CC1CCC(c2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2)CC1)C(=O)O
InChIInChI=1S/C22H26F3N3O3/c1-21(2,20(30)31)26-19(29)11-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-12-18(28-27-17)22(23,24)25/h7-10,12-14H,3-6,11H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyPFGIAHXXGOBBOZ-UHFFFAOYSA-N
XLogP4.74
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoic acid with MolForge

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Related Compounds

(4-(4-(5-trifluoromethyl-1H-pyrazol-3-yl)phenyl)cyclohexyl)acetic acid
CID 25125452
2-cyclopropyl-2-{[5-(4-fluorophenyl)-1H-pyrazol-3-yl]formamido}propanoic acid
CID 75516533
3-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]propanoic acid
CID 25123136
trans n-Methyl-n-[(4-{4-[5-(trifluoromethyl)-1h-pyrazol-3-yl]phenyl}cyclohexyl)acetyl]glycine
CID 25125450
Trans N-hydroxy-2-(4-{4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}cyclohexyl)acetamide
CID 25125790
trans Methyl n-methyl-n-[(4-{4-[3-(trifluoromethyl)-1h-pyrazol-5-yl]phenyl}cyclohexyl)acetyl]glycinate
CID 25126125
trans Ethyl (4-{4-[5-(trifluoromethyl)-1h-pyrazol-3-yl]phenyl}cyclohexyl)acetate
CID 25126784
trans Tert-butyl 2-methyl-n-[(4-{4-[3-(trifluoromethyl)-1h-pyrazol-5-yl]phenyl}cyclohexyl)acetyl]alaninate
CID 25128090
2-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid
CID 66646379
2-[tert-butyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]-2-methylpropanoic acid
CID 69096510
5-cyclopropyl-5-methyl-3-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]pyrrolidine-2,4-dione
CID 69846840
2-acetamido-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2H-indazol-3-yl)propanoic acid
CID 88436839

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoic acid (CID 25126785) is 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoic acid is CC(C)(NC(=O)CC1CCC(c2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2)CC1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoic acid?
The InChIKey is PFGIAHXXGOBBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-21(2,20(30)31)26-19(29)11-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-12-18(28-27-17)22(23,24)25/h7-10,12-14H,3-6,11H2,1-2H3,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoic acid?
2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoic acid has a molecular weight of 437.46 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 25126785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).