4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]oxane-4-carboxamide

C23H20F4N4O2 — CID 67987772

IUPAC4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]oxane-4-carboxamide
SMILESNc1ncc(-c2ccc(C3(C(=O)Nc4ccc(C(F)(F)F)c(F)c4)CCOCC3)cc2)cn1
InChIInChI=1S/C23H20F4N4O2/c24-19-11-17(5-6-18(19)23(25,26)27)31-20(32)22(7-9-33-10-8-22)16-3-1-14(2-4-16)15-12-29-21(28)30-13-15/h1-6,11-13H,7-10H2,(H,31,32)(H2,28,29,30)
InChIKeyAYBDACXAODQSFY-UHFFFAOYSA-N
MW460.43 g/mol
LogP4.57
Rot. Bonds4

About 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]oxane-4-carboxamide

4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]oxane-4-carboxamide (PubChem CID 67987772) has the molecular formula C23H20F4N4O2 and a molecular weight of 460.43 g/mol. Its IUPAC name is 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]oxane-4-carboxamide
PubChem CID67987772
Molecular FormulaC23H20F4N4O2
Molecular Weight460.43 g/mol
Exact Mass460.15
IUPAC Name4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]oxane-4-carboxamide
SMILESNc1ncc(-c2ccc(C3(C(=O)Nc4ccc(C(F)(F)F)c(F)c4)CCOCC3)cc2)cn1
InChIInChI=1S/C23H20F4N4O2/c24-19-11-17(5-6-18(19)23(25,26)27)31-20(32)22(7-9-33-10-8-22)16-3-1-14(2-4-16)15-12-29-21(28)30-13-15/h1-6,11-13H,7-10H2,(H,31,32)(H2,28,29,30)
InChIKeyAYBDACXAODQSFY-UHFFFAOYSA-N
XLogP4.57
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]oxane-4-carboxamide?
The IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]oxane-4-carboxamide (CID 67987772) is 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]oxane-4-carboxamide is Nc1ncc(-c2ccc(C3(C(=O)Nc4ccc(C(F)(F)F)c(F)c4)CCOCC3)cc2)cn1.
What is the InChIKey of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]oxane-4-carboxamide?
The InChIKey is AYBDACXAODQSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O2/c24-19-11-17(5-6-18(19)23(25,26)27)31-20(32)22(7-9-33-10-8-22)16-3-1-14(2-4-16)15-12-29-21(28)30-13-15/h1-6,11-13H,7-10H2,(H,31,32)(H2,28,29,30).
What are the key properties of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]oxane-4-carboxamide?
4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]oxane-4-carboxamide has a molecular weight of 460.43 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 67987772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).