3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid

C35H32F3N3O2 — CID 23157480

IUPAC3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ccc(Cn3nc(-c4ccc(C(F)(F)F)cc4)cc3CCc3ccccc3)cc2)cc1
InChIInChI=1S/C35H32F3N3O2/c36-35(37,38)30-16-14-29(15-17-30)33-22-32(20-12-25-4-2-1-3-5-25)41(40-33)24-28-8-6-27(7-9-28)23-39-31-18-10-26(11-19-31)13-21-34(42)43/h1-11,14-19,22,39H,12-13,20-21,23-24H2,(H,42,43)
InChIKeyWICXYZSBZAAYQE-UHFFFAOYSA-N
MW583.65 g/mol
LogP8.03
Rot. Bonds12

About 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid

3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid (PubChem CID 23157480) has the molecular formula C35H32F3N3O2 and a molecular weight of 583.65 g/mol. Its IUPAC name is 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid
PubChem CID23157480
Molecular FormulaC35H32F3N3O2
Molecular Weight583.65 g/mol
Exact Mass583.24
IUPAC Name3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ccc(Cn3nc(-c4ccc(C(F)(F)F)cc4)cc3CCc3ccccc3)cc2)cc1
InChIInChI=1S/C35H32F3N3O2/c36-35(37,38)30-16-14-29(15-17-30)33-22-32(20-12-25-4-2-1-3-5-25)41(40-33)24-28-8-6-27(7-9-28)23-39-31-18-10-26(11-19-31)13-21-34(42)43/h1-11,14-19,22,39H,12-13,20-21,23-24H2,(H,42,43)
InChIKeyWICXYZSBZAAYQE-UHFFFAOYSA-N
XLogP8.03
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-1H-pyrazol-1-yl]methyl}phenyl)propanoic acid
CID 23647514
3,4,5-Triphenyl-1H-pyrazole-1-nonanoic acid
CID 131814
2-[1-[[4-(Adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071713
2-[3-Ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071733
{3,5-Diethyl-1-[4-(4-trifluoromethyl-benzoylamino)-benzyl]-1H-pyrazol-4-yl}-acetic acid
CID 58071748
2-[5-Propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071772
2-[5-Ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071777
2-[3,5-Diethyl-1-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]pyrazol-4-yl]acetic acid
CID 68053043
(3-{4-[5-(4-Aminomethyl-phenyl)-2-ethyl-2H-pyrazol-3-yl]-piperidin-1-ylmethyl}-4-phenyl-pyrrolidin-1-yl)-cyclohexyl-acetic acid
CID 516346
8-(3,4,5-Triphenylpyrazol-1-yl)octanoic acid
CID 15725725
3,4,5-triphenyl-1H-pyrazole-1-decanoic acid
CID 15725726
2-[5-Methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 53346038

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid (CID 23157480) is 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid is O=C(O)CCc1ccc(NCc2ccc(Cn3nc(-c4ccc(C(F)(F)F)cc4)cc3CCc3ccccc3)cc2)cc1.
What is the InChIKey of 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid?
The InChIKey is WICXYZSBZAAYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N3O2/c36-35(37,38)30-16-14-29(15-17-30)33-22-32(20-12-25-4-2-1-3-5-25)41(40-33)24-28-8-6-27(7-9-28)23-39-31-18-10-26(11-19-31)13-21-34(42)43/h1-11,14-19,22,39H,12-13,20-21,23-24H2,(H,42,43).
What are the key properties of 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid?
3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid has a molecular weight of 583.65 g/mol, XLogP of 8.03, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[[5-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 23157480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).