N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide

C20H17F3N4O3 — CID 163409958

IUPACN-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide
SMILESNc1ncc(Oc2cccc(CCNC(=O)c3cccc(OC(F)(F)F)c3)c2)cn1
InChIInChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-6-2-4-14(10-16)18(28)25-8-7-13-3-1-5-15(9-13)29-17-11-26-19(24)27-12-17/h1-6,9-12H,7-8H2,(H,25,28)(H2,24,26,27)
InChIKeyJABJAPNNNDHTEK-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.72
Rot. Bonds7

About N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide

N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide (PubChem CID 163409958) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide
PubChem CID163409958
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC NameN-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide
SMILESNc1ncc(Oc2cccc(CCNC(=O)c3cccc(OC(F)(F)F)c3)c2)cn1
InChIInChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-6-2-4-14(10-16)18(28)25-8-7-13-3-1-5-15(9-13)29-17-11-26-19(24)27-12-17/h1-6,9-12H,7-8H2,(H,25,28)(H2,24,26,27)
InChIKeyJABJAPNNNDHTEK-UHFFFAOYSA-N
XLogP3.72
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide (CID 163409958) is N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide is Nc1ncc(Oc2cccc(CCNC(=O)c3cccc(OC(F)(F)F)c3)c2)cn1.
What is the InChIKey of N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is JABJAPNNNDHTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-6-2-4-14(10-16)18(28)25-8-7-13-3-1-5-15(9-13)29-17-11-26-19(24)27-12-17/h1-6,9-12H,7-8H2,(H,25,28)(H2,24,26,27).
What are the key properties of N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide?
N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 418.38 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 163409958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).