3-[3-(6-aminopyrimidin-4-yl)oxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide

C20H16ClF3N4O2 — CID 58674702

IUPAC3-[3-(6-aminopyrimidin-4-yl)oxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
SMILESNc1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C20H16ClF3N4O2/c21-16-6-5-13(9-15(16)20(22,23)24)28-18(29)7-4-12-2-1-3-14(8-12)30-19-10-17(25)26-11-27-19/h1-3,5-6,8-11H,4,7H2,(H,28,29)(H2,25,26,27)
InChIKeyZNRQAJJHCOYSLL-UHFFFAOYSA-N
MW436.82 g/mol
LogP5.09
Rot. Bonds6

About 3-[3-(6-aminopyrimidin-4-yl)oxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide

3-[3-(6-aminopyrimidin-4-yl)oxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 58674702) has the molecular formula C20H16ClF3N4O2 and a molecular weight of 436.82 g/mol. Its IUPAC name is 3-[3-(6-aminopyrimidin-4-yl)oxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[3-(6-aminopyrimidin-4-yl)oxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID58674702
Molecular FormulaC20H16ClF3N4O2
Molecular Weight436.82 g/mol
Exact Mass436.09
IUPAC Name3-[3-(6-aminopyrimidin-4-yl)oxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
SMILESNc1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C20H16ClF3N4O2/c21-16-6-5-13(9-15(16)20(22,23)24)28-18(29)7-4-12-2-1-3-14(8-12)30-19-10-17(25)26-11-27-19/h1-3,5-6,8-11H,4,7H2,(H,28,29)(H2,25,26,27)
InChIKeyZNRQAJJHCOYSLL-UHFFFAOYSA-N
XLogP5.09
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.82
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-aminopyrimidin-4-yl)oxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[3-(6-aminopyrimidin-4-yl)oxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide (CID 58674702) is 3-[3-(6-aminopyrimidin-4-yl)oxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[3-(6-aminopyrimidin-4-yl)oxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[3-(6-aminopyrimidin-4-yl)oxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide is Nc1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 3-[3-(6-aminopyrimidin-4-yl)oxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is ZNRQAJJHCOYSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2/c21-16-6-5-13(9-15(16)20(22,23)24)28-18(29)7-4-12-2-1-3-14(8-12)30-19-10-17(25)26-11-27-19/h1-3,5-6,8-11H,4,7H2,(H,28,29)(H2,25,26,27).
What are the key properties of 3-[3-(6-aminopyrimidin-4-yl)oxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
3-[3-(6-aminopyrimidin-4-yl)oxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 436.82 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-aminopyrimidin-4-yl)oxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 58674702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).