N-(4-fluoro-1-methylindazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

C18H13F4N3O2 — CID 2742956

IUPACN-(4-fluoro-1-methylindazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCn1nc(NC(=O)C=Cc2ccc(OC(F)(F)F)cc2)c2c(F)cccc21
InChIInChI=1S/C18H13F4N3O2/c1-25-14-4-2-3-13(19)16(14)17(24-25)23-15(26)10-7-11-5-8-12(9-6-11)27-18(20,21)22/h2-10H,1H3,(H,23,24,26)
InChIKeyJFJFECDMIWWJNK-UHFFFAOYSA-N
MW379.31 g/mol
LogP4.26
Rot. Bonds4

About N-(4-fluoro-1-methylindazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

N-(4-fluoro-1-methylindazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 2742956) has the molecular formula C18H13F4N3O2 and a molecular weight of 379.31 g/mol. Its IUPAC name is N-(4-fluoro-1-methylindazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(4-fluoro-1-methylindazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID2742956
Molecular FormulaC18H13F4N3O2
Molecular Weight379.31 g/mol
Exact Mass379.09
IUPAC NameN-(4-fluoro-1-methylindazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCn1nc(NC(=O)C=Cc2ccc(OC(F)(F)F)cc2)c2c(F)cccc21
InChIInChI=1S/C18H13F4N3O2/c1-25-14-4-2-3-13(19)16(14)17(24-25)23-15(26)10-7-11-5-8-12(9-6-11)27-18(20,21)22/h2-10H,1H3,(H,23,24,26)
InChIKeyJFJFECDMIWWJNK-UHFFFAOYSA-N
XLogP4.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-1-methylindazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-(4-fluoro-1-methylindazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 2742956) is N-(4-fluoro-1-methylindazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-(4-fluoro-1-methylindazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-(4-fluoro-1-methylindazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is Cn1nc(NC(=O)C=Cc2ccc(OC(F)(F)F)cc2)c2c(F)cccc21.
What is the InChIKey of N-(4-fluoro-1-methylindazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is JFJFECDMIWWJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O2/c1-25-14-4-2-3-13(19)16(14)17(24-25)23-15(26)10-7-11-5-8-12(9-6-11)27-18(20,21)22/h2-10H,1H3,(H,23,24,26).
What are the key properties of N-(4-fluoro-1-methylindazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
N-(4-fluoro-1-methylindazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 379.31 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-1-methylindazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 2742956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).