2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid

C27H19F6N3O5 — CID 10076914

IUPAC2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H19F6N3O5/c28-26(29,30)40-20-9-5-17(6-10-20)22-13-23(18-7-11-21(12-8-18)41-27(31,32)33)36(35-22)15-16-1-3-19(4-2-16)25(39)34-14-24(37)38/h1-13H,14-15H2,(H,34,39)(H,37,38)
InChIKeyHRKSLEZCZMHWHK-UHFFFAOYSA-N
MW579.45 g/mol
LogP5.88
Rot. Bonds9

About 2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid

2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid (PubChem CID 10076914) has the molecular formula C27H19F6N3O5 and a molecular weight of 579.45 g/mol. Its IUPAC name is 2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid
PubChem CID10076914
Molecular FormulaC27H19F6N3O5
Molecular Weight579.45 g/mol
Exact Mass579.12
IUPAC Name2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H19F6N3O5/c28-26(29,30)40-20-9-5-17(6-10-20)22-13-23(18-7-11-21(12-8-18)41-27(31,32)33)36(35-22)15-16-1-3-19(4-2-16)25(39)34-14-24(37)38/h1-13H,14-15H2,(H,34,39)(H,37,38)
InChIKeyHRKSLEZCZMHWHK-UHFFFAOYSA-N
XLogP5.88
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.45
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10348747
N-[(2Z)-2-amino-2-[(methylideneamino)hydrazinylidene]ethyl]-4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide
CID 87419813
3-[[4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369245
3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10076778
methyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
CID 142930114
N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide
CID 87419765
3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-methylpropanoic acid
CID 10369685
methyl 4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoate
CID 67335595
methyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
CID 67489661
3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10099883
ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
CID 10370142
3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 58626801

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid (CID 10076914) is 2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid?
The InChIKey is HRKSLEZCZMHWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N3O5/c28-26(29,30)40-20-9-5-17(6-10-20)22-13-23(18-7-11-21(12-8-18)41-27(31,32)33)36(35-22)15-16-1-3-19(4-2-16)25(39)34-14-24(37)38/h1-13H,14-15H2,(H,34,39)(H,37,38).
What are the key properties of 2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid?
2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid has a molecular weight of 579.45 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 10076914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).