3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

C29H25ClF3N3O4 — CID 10076778

IUPAC3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCC(c1ccc(Cl)cc1)c1cc(-c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)NCCC(=O)O)cc2)n1
InChIInChI=1S/C29H25ClF3N3O4/c1-18(20-6-10-23(30)11-7-20)25-16-26(21-8-12-24(13-9-21)40-29(31,32)33)36(35-25)17-19-2-4-22(5-3-19)28(39)34-15-14-27(37)38/h2-13,16,18H,14-15,17H2,1H3,(H,34,39)(H,37,38)
InChIKeyIUHASURCYMLNOI-UHFFFAOYSA-N
MW571.98 g/mol
LogP6.51
Rot. Bonds10

About 3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 10076778) has the molecular formula C29H25ClF3N3O4 and a molecular weight of 571.98 g/mol. Its IUPAC name is 3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID10076778
Molecular FormulaC29H25ClF3N3O4
Molecular Weight571.98 g/mol
Exact Mass571.15
IUPAC Name3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCC(c1ccc(Cl)cc1)c1cc(-c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)NCCC(=O)O)cc2)n1
InChIInChI=1S/C29H25ClF3N3O4/c1-18(20-6-10-23(30)11-7-20)25-16-26(21-8-12-24(13-9-21)40-29(31,32)33)36(35-25)17-19-2-4-22(5-3-19)28(39)34-15-14-27(37)38/h2-13,16,18H,14-15,17H2,1H3,(H,34,39)(H,37,38)
InChIKeyIUHASURCYMLNOI-UHFFFAOYSA-N
XLogP6.51
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.98
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369245
2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid
CID 10076914
3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 58626801
4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(2,2,2-trifluoroethyl)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 67765528
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10348747
3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 142930209
3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46897217
methyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
CID 142930114
3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
CID 145417723
3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11707264
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 11852244

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 10076778) is 3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is CC(c1ccc(Cl)cc1)c1cc(-c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)NCCC(=O)O)cc2)n1.
What is the InChIKey of 3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is IUHASURCYMLNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N3O4/c1-18(20-6-10-23(30)11-7-20)25-16-26(21-8-12-24(13-9-21)40-29(31,32)33)36(35-25)17-19-2-4-22(5-3-19)28(39)34-15-14-27(37)38/h2-13,16,18H,14-15,17H2,1H3,(H,34,39)(H,37,38).
What are the key properties of 3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 571.98 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10076778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).