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

C21H24F3N3O3 — CID 25125450

IUPAC2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)CC1CCC(c2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2)CC1
InChIInChI=1S/C21H24F3N3O3/c1-27(12-20(29)30)19(28)10-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-11-18(26-25-17)21(22,23)24/h6-9,11,13-14H,2-5,10,12H2,1H3,(H,25,26)(H,29,30)
InChIKeyANOMMVFZGJFSMT-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.30
Rot. Bonds6

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

2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetic acid (PubChem CID 25125450) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetic acid
PubChem CID25125450
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)CC1CCC(c2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2)CC1
InChIInChI=1S/C21H24F3N3O3/c1-27(12-20(29)30)19(28)10-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-11-18(26-25-17)21(22,23)24/h6-9,11,13-14H,2-5,10,12H2,1H3,(H,25,26)(H,29,30)
InChIKeyANOMMVFZGJFSMT-UHFFFAOYSA-N
XLogP4.30
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-(4-(5-trifluoromethyl-1H-pyrazol-3-yl)phenyl)cyclohexyl)acetic acid
CID 25125452
N-methyl-3-(2-methylphenyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide
CID 45236563
methyl 1-[4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzoyl]piperidine-4-carboxylate
CID 42691526
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-fluorophenyl)-N-methyl-3-phenylpropanamide
CID 45241439
3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide
CID 45249801
N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 117076402
N-[[4-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]methyl]acetamide
CID 9820199
3-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]propanoic acid
CID 25123136
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
2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoic acid
CID 25126785
trans Tert-butyl 2-methyl-n-[(4-{4-[3-(trifluoromethyl)-1h-pyrazol-5-yl]phenyl}cyclohexyl)acetyl]alaninate
CID 25128090

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetic acid (CID 25125450) is 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetic acid is CN(CC(=O)O)C(=O)CC1CCC(c2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2)CC1.
What is the InChIKey of 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetic acid?
The InChIKey is ANOMMVFZGJFSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-27(12-20(29)30)19(28)10-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-11-18(26-25-17)21(22,23)24/h6-9,11,13-14H,2-5,10,12H2,1H3,(H,25,26)(H,29,30).
What are the key properties of 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetic acid?
2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetic acid has a molecular weight of 423.44 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]acetic acid is sourced from PubChem (CID 25125450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).