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

C29H23F6N3O5 — CID 10461326

IUPAC3-[[4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2ccc(OC(F)(F)F)cc2)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H23F6N3O5/c1-17(18-2-4-21(5-3-18)27(41)36-15-14-26(39)40)38-25(20-8-12-23(13-9-20)43-29(33,34)35)16-24(37-38)19-6-10-22(11-7-19)42-28(30,31)32/h2-13,16-17H,14-15H2,1H3,(H,36,41)(H,39,40)
InChIKeySBJWFJAFNSJVJI-UHFFFAOYSA-N
MW607.51 g/mol
LogP6.83
Rot. Bonds10

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

3-[[4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 10461326) has the molecular formula C29H23F6N3O5 and a molecular weight of 607.51 g/mol. Its IUPAC name is 3-[[4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID10461326
Molecular FormulaC29H23F6N3O5
Molecular Weight607.51 g/mol
Exact Mass607.15
IUPAC Name3-[[4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2ccc(OC(F)(F)F)cc2)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H23F6N3O5/c1-17(18-2-4-21(5-3-18)27(41)36-15-14-26(39)40)38-25(20-8-12-23(13-9-20)43-29(33,34)35)16-24(37-38)19-6-10-22(11-7-19)42-28(30,31)32/h2-13,16-17H,14-15H2,1H3,(H,36,41)(H,39,40)
InChIKeySBJWFJAFNSJVJI-UHFFFAOYSA-N
XLogP6.83
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.51
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 10461326) is 3-[[4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2ccc(OC(F)(F)F)cc2)cc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[[4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is SBJWFJAFNSJVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F6N3O5/c1-17(18-2-4-21(5-3-18)27(41)36-15-14-26(39)40)38-25(20-8-12-23(13-9-20)43-29(33,34)35)16-24(37-38)19-6-10-22(11-7-19)42-28(30,31)32/h2-13,16-17H,14-15H2,1H3,(H,36,41)(H,39,40).
What are the key properties of 3-[[4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 607.51 g/mol, XLogP of 6.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10461326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).