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

C32H34F3N3O4 — CID 58906979

IUPAC2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(Cn2nc(-c3ccc(C(F)(F)F)cc3)cc2CN(C)Cc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C32H34F3N3O4/c1-21-16-23(8-15-29(21)42-31(2,3)30(39)40)18-37(4)20-26-17-28(24-9-11-25(12-10-24)32(33,34)35)36-38(26)19-22-6-13-27(41-5)14-7-22/h6-17H,18-20H2,1-5H3,(H,39,40)
InChIKeyFRIQPJRQISYVDY-UHFFFAOYSA-N
MW581.64 g/mol
LogP6.81
Rot. Bonds11

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

2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 58906979) has the molecular formula C32H34F3N3O4 and a molecular weight of 581.64 g/mol. Its IUPAC name is 2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID58906979
Molecular FormulaC32H34F3N3O4
Molecular Weight581.64 g/mol
Exact Mass581.25
IUPAC Name2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(Cn2nc(-c3ccc(C(F)(F)F)cc3)cc2CN(C)Cc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C32H34F3N3O4/c1-21-16-23(8-15-29(21)42-31(2,3)30(39)40)18-37(4)20-26-17-28(24-9-11-25(12-10-24)32(33,34)35)36-38(26)19-22-6-13-27(41-5)14-7-22/h6-17H,18-20H2,1-5H3,(H,39,40)
InChIKeyFRIQPJRQISYVDY-UHFFFAOYSA-N
XLogP6.81
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[4-[[[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 58907019
2-[4-[[(2-methoxyphenyl)methyl-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 58907001
ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-propylamino]methyl]phenoxy]propanoate
CID 58907085
2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 52911588
2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid
CID 90906710
2-[4-[[(2-methoxyphenyl)methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 58907104
2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid
CID 69141852
2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
CID 89364931
2-[4-[[[2-[3-(4-tert-butylphenyl)-1-methylpyrazol-5-yl]acetyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 67541794
2-methyl-2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-yloxy]phenoxy]propanoic acid
CID 10278247
2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
CID 58853682
ethyl 2-[4-[[butyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoate
CID 18448411

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 58906979) is 2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid is COc1ccc(Cn2nc(-c3ccc(C(F)(F)F)cc3)cc2CN(C)Cc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is FRIQPJRQISYVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O4/c1-21-16-23(8-15-29(21)42-31(2,3)30(39)40)18-37(4)20-26-17-28(24-9-11-25(12-10-24)32(33,34)35)36-38(26)19-22-6-13-27(41-5)14-7-22/h6-17H,18-20H2,1-5H3,(H,39,40).
What are the key properties of 2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 581.64 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58906979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).