N-[3-[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C23H21F3N4O5 — CID 57333995

IUPACN-[3-[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)c(OC)c3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C23H21F3N4O5/c1-5-18(31)28-13-7-6-8-14(11-13)35-21-15(23(24,25)26)12-27-22(30-21)29-16-9-10-17(32-2)20(34-4)19(16)33-3/h5-12H,1H2,2-4H3,(H,28,31)(H,27,29,30)
InChIKeyBJXUJZVUNLHQJX-UHFFFAOYSA-N
MW490.44 g/mol
LogP5.18
Rot. Bonds9

About N-[3-[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 57333995) has the molecular formula C23H21F3N4O5 and a molecular weight of 490.44 g/mol. Its IUPAC name is N-[3-[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID57333995
Molecular FormulaC23H21F3N4O5
Molecular Weight490.44 g/mol
Exact Mass490.15
IUPAC NameN-[3-[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)c(OC)c3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C23H21F3N4O5/c1-5-18(31)28-13-7-6-8-14(11-13)35-21-15(23(24,25)26)12-27-22(30-21)29-16-9-10-17(32-2)20(34-4)19(16)33-3/h5-12H,1H2,2-4H3,(H,28,31)(H,27,29,30)
InChIKeyBJXUJZVUNLHQJX-UHFFFAOYSA-N
XLogP5.18
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.44
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3-[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 57333995) is N-[3-[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)c(OC)c3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is BJXUJZVUNLHQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O5/c1-5-18(31)28-13-7-6-8-14(11-13)35-21-15(23(24,25)26)12-27-22(30-21)29-16-9-10-17(32-2)20(34-4)19(16)33-3/h5-12H,1H2,2-4H3,(H,28,31)(H,27,29,30).
What are the key properties of N-[3-[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 490.44 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(trifluoromethyl)-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 57333995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).