3-[4-[[4-[2-[5-tert-butyl-3-(2-phenylethyl)-1,5-dihydropyrazol-2-yl]ethyl]phenyl]methylamino]-2-(fluoromethyl)phenyl]propanoic acid

C34H42FN3O2 — CID 143103949

IUPAC3-[4-[[4-[2-[5-tert-butyl-3-(2-phenylethyl)-1,5-dihydropyrazol-2-yl]ethyl]phenyl]methylamino]-2-(fluoromethyl)phenyl]propanoic acid
SMILESCC(C)(C)C1C=C(CCc2ccccc2)N(CCc2ccc(CNc3ccc(CCC(=O)O)c(CF)c3)cc2)N1
InChIInChI=1S/C34H42FN3O2/c1-34(2,3)32-22-31(17-13-25-7-5-4-6-8-25)38(37-32)20-19-26-9-11-27(12-10-26)24-36-30-16-14-28(15-18-33(39)40)29(21-30)23-35/h4-12,14,16,21-22,32,36-37H,13,15,17-20,23-24H2,1-3H3,(H,39,40)
InChIKeyFOZSOLWZGJKKLK-UHFFFAOYSA-N
MW543.73 g/mol
LogP7.08
Rot. Bonds13

About 3-[4-[[4-[2-[5-tert-butyl-3-(2-phenylethyl)-1,5-dihydropyrazol-2-yl]ethyl]phenyl]methylamino]-2-(fluoromethyl)phenyl]propanoic acid

3-[4-[[4-[2-[5-tert-butyl-3-(2-phenylethyl)-1,5-dihydropyrazol-2-yl]ethyl]phenyl]methylamino]-2-(fluoromethyl)phenyl]propanoic acid (PubChem CID 143103949) has the molecular formula C34H42FN3O2 and a molecular weight of 543.73 g/mol. Its IUPAC name is 3-[4-[[4-[2-[5-tert-butyl-3-(2-phenylethyl)-1,5-dihydropyrazol-2-yl]ethyl]phenyl]methylamino]-2-(fluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[2-[5-tert-butyl-3-(2-phenylethyl)-1,5-dihydropyrazol-2-yl]ethyl]phenyl]methylamino]-2-(fluoromethyl)phenyl]propanoic acid
PubChem CID143103949
Molecular FormulaC34H42FN3O2
Molecular Weight543.73 g/mol
Exact Mass543.33
IUPAC Name3-[4-[[4-[2-[5-tert-butyl-3-(2-phenylethyl)-1,5-dihydropyrazol-2-yl]ethyl]phenyl]methylamino]-2-(fluoromethyl)phenyl]propanoic acid
SMILESCC(C)(C)C1C=C(CCc2ccccc2)N(CCc2ccc(CNc3ccc(CCC(=O)O)c(CF)c3)cc2)N1
InChIInChI=1S/C34H42FN3O2/c1-34(2,3)32-22-31(17-13-25-7-5-4-6-8-25)38(37-32)20-19-26-9-11-27(12-10-26)24-36-30-16-14-28(15-18-33(39)40)29(21-30)23-35/h4-12,14,16,21-22,32,36-37H,13,15,17-20,23-24H2,1-3H3,(H,39,40)
InChIKeyFOZSOLWZGJKKLK-UHFFFAOYSA-N
XLogP7.08
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[2-[5-tert-butyl-3-(2-phenylethyl)-1,5-dihydropyrazol-2-yl]ethyl]phenyl]methylamino]-2-(fluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[2-[5-tert-butyl-3-(2-phenylethyl)-1,5-dihydropyrazol-2-yl]ethyl]phenyl]methylamino]-2-(fluoromethyl)phenyl]propanoic acid (CID 143103949) is 3-[4-[[4-[2-[5-tert-butyl-3-(2-phenylethyl)-1,5-dihydropyrazol-2-yl]ethyl]phenyl]methylamino]-2-(fluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[2-[5-tert-butyl-3-(2-phenylethyl)-1,5-dihydropyrazol-2-yl]ethyl]phenyl]methylamino]-2-(fluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[2-[5-tert-butyl-3-(2-phenylethyl)-1,5-dihydropyrazol-2-yl]ethyl]phenyl]methylamino]-2-(fluoromethyl)phenyl]propanoic acid is CC(C)(C)C1C=C(CCc2ccccc2)N(CCc2ccc(CNc3ccc(CCC(=O)O)c(CF)c3)cc2)N1.
What is the InChIKey of 3-[4-[[4-[2-[5-tert-butyl-3-(2-phenylethyl)-1,5-dihydropyrazol-2-yl]ethyl]phenyl]methylamino]-2-(fluoromethyl)phenyl]propanoic acid?
The InChIKey is FOZSOLWZGJKKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN3O2/c1-34(2,3)32-22-31(17-13-25-7-5-4-6-8-25)38(37-32)20-19-26-9-11-27(12-10-26)24-36-30-16-14-28(15-18-33(39)40)29(21-30)23-35/h4-12,14,16,21-22,32,36-37H,13,15,17-20,23-24H2,1-3H3,(H,39,40).
What are the key properties of 3-[4-[[4-[2-[5-tert-butyl-3-(2-phenylethyl)-1,5-dihydropyrazol-2-yl]ethyl]phenyl]methylamino]-2-(fluoromethyl)phenyl]propanoic acid?
3-[4-[[4-[2-[5-tert-butyl-3-(2-phenylethyl)-1,5-dihydropyrazol-2-yl]ethyl]phenyl]methylamino]-2-(fluoromethyl)phenyl]propanoic acid has a molecular weight of 543.73 g/mol, XLogP of 7.08, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[2-[5-tert-butyl-3-(2-phenylethyl)-1,5-dihydropyrazol-2-yl]ethyl]phenyl]methylamino]-2-(fluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 143103949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).