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

C21H17F3N4O3 — CID 57336077

IUPACN-[3-[2-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccccc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C21H17F3N4O3/c1-3-18(29)26-13-7-6-8-14(11-13)31-19-15(21(22,23)24)12-25-20(28-19)27-16-9-4-5-10-17(16)30-2/h3-12H,1H2,2H3,(H,26,29)(H,25,27,28)
InChIKeyKGGXRCWBXUHQBM-UHFFFAOYSA-N
MW430.39 g/mol
LogP5.16
Rot. Bonds7

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

N-[3-[2-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 57336077) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is N-[3-[2-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID57336077
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC NameN-[3-[2-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccccc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C21H17F3N4O3/c1-3-18(29)26-13-7-6-8-14(11-13)31-19-15(21(22,23)24)12-25-20(28-19)27-16-9-4-5-10-17(16)30-2/h3-12H,1H2,2H3,(H,26,29)(H,25,27,28)
InChIKeyKGGXRCWBXUHQBM-UHFFFAOYSA-N
XLogP5.16
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.39
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 57336077) is N-[3-[2-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccccc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[2-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is KGGXRCWBXUHQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-3-18(29)26-13-7-6-8-14(11-13)31-19-15(21(22,23)24)12-25-20(28-19)27-16-9-4-5-10-17(16)30-2/h3-12H,1H2,2H3,(H,26,29)(H,25,27,28).
What are the key properties of N-[3-[2-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 430.39 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 57336077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).