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

C28H21F6N3O5 — CID 53316573

IUPAC3-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C28H21F6N3O5/c29-27(30,31)41-21-8-4-18(5-9-21)23-15-24(19-6-10-22(11-7-19)42-28(32,33)34)37(36-23)16-17-2-1-3-20(14-17)26(40)35-13-12-25(38)39/h1-11,14-15H,12-13,16H2,(H,35,40)(H,38,39)
InChIKeyOUCLDUDIDIQGKY-UHFFFAOYSA-N
MW593.48 g/mol
LogP6.27
Rot. Bonds10

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

3-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 53316573) has the molecular formula C28H21F6N3O5 and a molecular weight of 593.48 g/mol. Its IUPAC name is 3-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID53316573
Molecular FormulaC28H21F6N3O5
Molecular Weight593.48 g/mol
Exact Mass593.14
IUPAC Name3-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C28H21F6N3O5/c29-27(30,31)41-21-8-4-18(5-9-21)23-15-24(19-6-10-22(11-7-19)42-28(32,33)34)37(36-23)16-17-2-1-3-20(14-17)26(40)35-13-12-25(38)39/h1-11,14-15H,12-13,16H2,(H,35,40)(H,38,39)
InChIKeyOUCLDUDIDIQGKY-UHFFFAOYSA-N
XLogP6.27
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.48
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 53316573) is 3-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1cccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is OUCLDUDIDIQGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F6N3O5/c29-27(30,31)41-21-8-4-18(5-9-21)23-15-24(19-6-10-22(11-7-19)42-28(32,33)34)37(36-23)16-17-2-1-3-20(14-17)26(40)35-13-12-25(38)39/h1-11,14-15H,12-13,16H2,(H,35,40)(H,38,39).
What are the key properties of 3-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 593.48 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 53316573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).