2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]phenoxy]-2-methylpropanoic acid

C30H30F3N3O3 — CID 58907019

IUPAC2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCN(Cc1ccc(OC(C)(C)C(=O)O)cc1)Cc1cc(-c2ccc(C(F)(F)F)cc2)nn1Cc1ccccc1
InChIInChI=1S/C30H30F3N3O3/c1-29(2,28(37)38)39-26-15-9-22(10-16-26)18-35(3)20-25-17-27(23-11-13-24(14-12-23)30(31,32)33)34-36(25)19-21-7-5-4-6-8-21/h4-17H,18-20H2,1-3H3,(H,37,38)
InChIKeyURISKJPLHIXRGY-UHFFFAOYSA-N
MW537.58 g/mol
LogP6.49
Rot. Bonds10

About 2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]phenoxy]-2-methylpropanoic acid

2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 58907019) has the molecular formula C30H30F3N3O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is 2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID58907019
Molecular FormulaC30H30F3N3O3
Molecular Weight537.58 g/mol
Exact Mass537.22
IUPAC Name2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCN(Cc1ccc(OC(C)(C)C(=O)O)cc1)Cc1cc(-c2ccc(C(F)(F)F)cc2)nn1Cc1ccccc1
InChIInChI=1S/C30H30F3N3O3/c1-29(2,28(37)38)39-26-15-9-22(10-16-26)18-35(3)20-25-17-27(23-11-13-24(14-12-23)30(31,32)33)34-36(25)19-21-7-5-4-6-8-21/h4-17H,18-20H2,1-3H3,(H,37,38)
InChIKeyURISKJPLHIXRGY-UHFFFAOYSA-N
XLogP6.49
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 58906979
methyl 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoate
CID 23157687
2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
2-[4-[[(2-methoxyphenyl)methyl-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 58907001
2-methyl-2-[4-[2-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenoxy]propanoic acid
CID 142803276
2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid
CID 11305970
2-methyl-2-[4-[3-[4-methyl-5-oxo-1-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 10140939
2-methyl-2-[4-[3-[5-oxo-4-pentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 59015978
2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643205
1-(4-fluorophenyl)-N-methyl-N-[[3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]methanamine
CID 71181650
2-[2-chloro-4-[1-(methylamino)-2-[1-prop-1-en-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid;2-[2-chloro-4-[1-(methylamino)-2-[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoic acid
CID 87954688
2-methyl-2-[4-[3-[2-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 11306055

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]phenoxy]-2-methylpropanoic acid (CID 58907019) is 2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]phenoxy]-2-methylpropanoic acid is CN(Cc1ccc(OC(C)(C)C(=O)O)cc1)Cc1cc(-c2ccc(C(F)(F)F)cc2)nn1Cc1ccccc1.
What is the InChIKey of 2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is URISKJPLHIXRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O3/c1-29(2,28(37)38)39-26-15-9-22(10-16-26)18-35(3)20-25-17-27(23-11-13-24(14-12-23)30(31,32)33)34-36(25)19-21-7-5-4-6-8-21/h4-17H,18-20H2,1-3H3,(H,37,38).
What are the key properties of 2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]phenoxy]-2-methylpropanoic acid?
2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 537.58 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58907019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).