(Z)-3-(4-methoxyanilino)-1-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-1-yl]prop-2-en-1-one

C24H18F3N3O2 — CID 162673379

IUPAC(Z)-3-(4-methoxyanilino)-1-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(N/C=C\C(=O)c2nc(-c3ccc(C(F)(F)F)cc3)n3ccccc23)cc1
InChIInChI=1S/C24H18F3N3O2/c1-32-19-11-9-18(10-12-19)28-14-13-21(31)22-20-4-2-3-15-30(20)23(29-22)16-5-7-17(8-6-16)24(25,26)27/h2-15,28H,1H3/b14-13-
InChIKeyVLHYXYVNQLJZMS-YPKPFQOOSA-N
MW437.42 g/mol
LogP5.84
Rot. Bonds6

About (Z)-3-(4-methoxyanilino)-1-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-1-yl]prop-2-en-1-one

(Z)-3-(4-methoxyanilino)-1-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-1-yl]prop-2-en-1-one (PubChem CID 162673379) has the molecular formula C24H18F3N3O2 and a molecular weight of 437.42 g/mol. Its IUPAC name is (Z)-3-(4-methoxyanilino)-1-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(4-methoxyanilino)-1-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-1-yl]prop-2-en-1-one
PubChem CID162673379
Molecular FormulaC24H18F3N3O2
Molecular Weight437.42 g/mol
Exact Mass437.14
IUPAC Name(Z)-3-(4-methoxyanilino)-1-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(N/C=C\C(=O)c2nc(-c3ccc(C(F)(F)F)cc3)n3ccccc23)cc1
InChIInChI=1S/C24H18F3N3O2/c1-32-19-11-9-18(10-12-19)28-14-13-21(31)22-20-4-2-3-15-30(20)23(29-22)16-5-7-17(8-6-16)24(25,26)27/h2-15,28H,1H3/b14-13-
InChIKeyVLHYXYVNQLJZMS-YPKPFQOOSA-N
XLogP5.84
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (Z)-3-(4-methoxyanilino)-1-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(4-methoxyanilino)-1-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-1-yl]prop-2-en-1-one (CID 162673379) is (Z)-3-(4-methoxyanilino)-1-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(4-methoxyanilino)-1-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(4-methoxyanilino)-1-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-1-yl]prop-2-en-1-one is COc1ccc(N/C=C\C(=O)c2nc(-c3ccc(C(F)(F)F)cc3)n3ccccc23)cc1.
What is the InChIKey of (Z)-3-(4-methoxyanilino)-1-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-1-yl]prop-2-en-1-one?
The InChIKey is VLHYXYVNQLJZMS-YPKPFQOOSA-N. The full InChI is InChI=1S/C24H18F3N3O2/c1-32-19-11-9-18(10-12-19)28-14-13-21(31)22-20-4-2-3-15-30(20)23(29-22)16-5-7-17(8-6-16)24(25,26)27/h2-15,28H,1H3/b14-13-.
What are the key properties of (Z)-3-(4-methoxyanilino)-1-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-1-yl]prop-2-en-1-one?
(Z)-3-(4-methoxyanilino)-1-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-1-yl]prop-2-en-1-one has a molecular weight of 437.42 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methoxyanilino)-1-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162673379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).