3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide

C30H25F4N3O — CID 66802992

IUPAC3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(C(=C(c2ccccc2)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1)NCC(F)(F)F
InChIInChI=1S/C30H25F4N3O/c31-29-24-17-23(14-15-25(24)36-37-29)28(27(21-7-4-8-21)20-5-2-1-3-6-20)22-12-9-19(10-13-22)11-16-26(38)35-18-30(32,33)34/h1-3,5-6,9-17,21H,4,7-8,18H2,(H,35,38)(H,36,37)
InChIKeyHJJKKBJKUMYDMH-UHFFFAOYSA-N
MW519.54 g/mol
LogP7.15
Rot. Bonds7

About 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide

3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 66802992) has the molecular formula C30H25F4N3O and a molecular weight of 519.54 g/mol. Its IUPAC name is 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID66802992
Molecular FormulaC30H25F4N3O
Molecular Weight519.54 g/mol
Exact Mass519.19
IUPAC Name3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(C(=C(c2ccccc2)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1)NCC(F)(F)F
InChIInChI=1S/C30H25F4N3O/c31-29-24-17-23(14-15-25(24)36-37-29)28(27(21-7-4-8-21)20-5-2-1-3-6-20)22-12-9-19(10-13-22)11-16-26(38)35-18-30(32,33)34/h1-3,5-6,9-17,21H,4,7-8,18H2,(H,35,38)(H,36,37)
InChIKeyHJJKKBJKUMYDMH-UHFFFAOYSA-N
XLogP7.15
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.54
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 66802992) is 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide is O=C(C=Cc1ccc(C(=C(c2ccccc2)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1)NCC(F)(F)F.
What is the InChIKey of 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is HJJKKBJKUMYDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N3O/c31-29-24-17-23(14-15-25(24)36-37-29)28(27(21-7-4-8-21)20-5-2-1-3-6-20)22-12-9-19(10-13-22)11-16-26(38)35-18-30(32,33)34/h1-3,5-6,9-17,21H,4,7-8,18H2,(H,35,38)(H,36,37).
What are the key properties of 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 519.54 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 66802992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).