butyl 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate

C24H25F4N5O3 — CID 71665289

IUPACbutyl 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C(F)(F)F)n3C3CCOCC3)n2)cc1
InChIInChI=1S/C24H25F4N5O3/c1-2-3-10-36-21(34)15-4-6-16(7-5-15)31-23-30-13-18(25)20(32-23)19-14-29-22(24(26,27)28)33(19)17-8-11-35-12-9-17/h4-7,13-14,17H,2-3,8-12H2,1H3,(H,30,31,32)
InChIKeyOLIZKGCCMRENQD-UHFFFAOYSA-N
MW507.49 g/mol
LogP5.55
Rot. Bonds8

About butyl 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate

butyl 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate (PubChem CID 71665289) has the molecular formula C24H25F4N5O3 and a molecular weight of 507.49 g/mol. Its IUPAC name is butyl 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate
PubChem CID71665289
Molecular FormulaC24H25F4N5O3
Molecular Weight507.49 g/mol
Exact Mass507.19
IUPAC Namebutyl 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C(F)(F)F)n3C3CCOCC3)n2)cc1
InChIInChI=1S/C24H25F4N5O3/c1-2-3-10-36-21(34)15-4-6-16(7-5-15)31-23-30-13-18(25)20(32-23)19-14-29-22(24(26,27)28)33(19)17-8-11-35-12-9-17/h4-7,13-14,17H,2-3,8-12H2,1H3,(H,30,31,32)
InChIKeyOLIZKGCCMRENQD-UHFFFAOYSA-N
XLogP5.55
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.49
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of butyl 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate (CID 71665289) is butyl 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for butyl 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for butyl 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate is CCCCOC(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C(F)(F)F)n3C3CCOCC3)n2)cc1.
What is the InChIKey of butyl 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is OLIZKGCCMRENQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N5O3/c1-2-3-10-36-21(34)15-4-6-16(7-5-15)31-23-30-13-18(25)20(32-23)19-14-29-22(24(26,27)28)33(19)17-8-11-35-12-9-17/h4-7,13-14,17H,2-3,8-12H2,1H3,(H,30,31,32).
What are the key properties of butyl 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate?
butyl 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 507.49 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 71665289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).