N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethyl]-N-methylacetamide

C18H17F3N6O2 — CID 135320815

IUPACN-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethyl]-N-methylacetamide
SMILESCC(=O)N(C)CC(Nc1ncc(-c2nnc(C(F)F)o2)cn1)c1ccc(F)cc1
InChIInChI=1S/C18H17F3N6O2/c1-10(28)27(2)9-14(11-3-5-13(19)6-4-11)24-18-22-7-12(8-23-18)16-25-26-17(29-16)15(20)21/h3-8,14-15H,9H2,1-2H3,(H,22,23,24)
InChIKeyOXHAMRNZBAQLSJ-UHFFFAOYSA-N
MW406.37 g/mol
LogP3.23
Rot. Bonds7

About N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethyl]-N-methylacetamide

N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethyl]-N-methylacetamide (PubChem CID 135320815) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethyl]-N-methylacetamide
PubChem CID135320815
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC NameN-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethyl]-N-methylacetamide
SMILESCC(=O)N(C)CC(Nc1ncc(-c2nnc(C(F)F)o2)cn1)c1ccc(F)cc1
InChIInChI=1S/C18H17F3N6O2/c1-10(28)27(2)9-14(11-3-5-13(19)6-4-11)24-18-22-7-12(8-23-18)16-25-26-17(29-16)15(20)21/h3-8,14-15H,9H2,1-2H3,(H,22,23,24)
InChIKeyOXHAMRNZBAQLSJ-UHFFFAOYSA-N
XLogP3.23
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethyl]-N-methylacetamide?
The IUPAC name of N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethyl]-N-methylacetamide (CID 135320815) is N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethyl]-N-methylacetamide?
The canonical SMILES for N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethyl]-N-methylacetamide is CC(=O)N(C)CC(Nc1ncc(-c2nnc(C(F)F)o2)cn1)c1ccc(F)cc1.
What is the InChIKey of N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethyl]-N-methylacetamide?
The InChIKey is OXHAMRNZBAQLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c1-10(28)27(2)9-14(11-3-5-13(19)6-4-11)24-18-22-7-12(8-23-18)16-25-26-17(29-16)15(20)21/h3-8,14-15H,9H2,1-2H3,(H,22,23,24).
What are the key properties of N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethyl]-N-methylacetamide?
N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethyl]-N-methylacetamide has a molecular weight of 406.37 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 135320815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).