N-[(3-fluorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanamide

C26H20F5N3O2 — CID 123825300

IUPACN-[(3-fluorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanamide
SMILESO=C(CCc1cc(-c2cccc(F)c2)n(-c2ccc(OC(F)(F)F)cc2)n1)NCc1cccc(F)c1
InChIInChI=1S/C26H20F5N3O2/c27-19-5-1-3-17(13-19)16-32-25(35)12-7-21-15-24(18-4-2-6-20(28)14-18)34(33-21)22-8-10-23(11-9-22)36-26(29,30)31/h1-6,8-11,13-15H,7,12,16H2,(H,32,35)
InChIKeyDBAZSDLIBZHQQT-UHFFFAOYSA-N
MW501.46 g/mol
LogP5.97
Rot. Bonds8

About N-[(3-fluorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanamide

N-[(3-fluorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanamide (PubChem CID 123825300) has the molecular formula C26H20F5N3O2 and a molecular weight of 501.46 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanamide
PubChem CID123825300
Molecular FormulaC26H20F5N3O2
Molecular Weight501.46 g/mol
Exact Mass501.15
IUPAC NameN-[(3-fluorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanamide
SMILESO=C(CCc1cc(-c2cccc(F)c2)n(-c2ccc(OC(F)(F)F)cc2)n1)NCc1cccc(F)c1
InChIInChI=1S/C26H20F5N3O2/c27-19-5-1-3-17(13-19)16-32-25(35)12-7-21-15-24(18-4-2-6-20(28)14-18)34(33-21)22-8-10-23(11-9-22)36-26(29,30)31/h1-6,8-11,13-15H,7,12,16H2,(H,32,35)
InChIKeyDBAZSDLIBZHQQT-UHFFFAOYSA-N
XLogP5.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.46
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanamide (CID 123825300) is N-[(3-fluorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanamide is O=C(CCc1cc(-c2cccc(F)c2)n(-c2ccc(OC(F)(F)F)cc2)n1)NCc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanamide?
The InChIKey is DBAZSDLIBZHQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F5N3O2/c27-19-5-1-3-17(13-19)16-32-25(35)12-7-21-15-24(18-4-2-6-20(28)14-18)34(33-21)22-8-10-23(11-9-22)36-26(29,30)31/h1-6,8-11,13-15H,7,12,16H2,(H,32,35).
What are the key properties of N-[(3-fluorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanamide?
N-[(3-fluorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanamide has a molecular weight of 501.46 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 123825300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).