5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-2-amine;ethane

C19H18F5N5O — CID 145295587

IUPAC5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-2-amine;ethane
SMILESCC.FC(F)c1nnc(-c2cnc(NC3(c4cccc(C(F)(F)F)c4)CC3)nc2)o1
InChIInChI=1S/C17H12F5N5O.C2H6/c18-12(19)14-27-26-13(28-14)9-7-23-15(24-8-9)25-16(4-5-16)10-2-1-3-11(6-10)17(20,21)22;1-2/h1-3,6-8,12H,4-5H2,(H,23,24,25);1-2H3
InChIKeySIFDVUJRVYYBBT-UHFFFAOYSA-N
MW427.38 g/mol
LogP5.61
Rot. Bonds5

About 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-2-amine;ethane

5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-2-amine;ethane (PubChem CID 145295587) has the molecular formula C19H18F5N5O and a molecular weight of 427.38 g/mol. Its IUPAC name is 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-2-amine;ethane.

Molecular Properties

Compound Name5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-2-amine;ethane
PubChem CID145295587
Molecular FormulaC19H18F5N5O
Molecular Weight427.38 g/mol
Exact Mass427.14
IUPAC Name5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-2-amine;ethane
SMILESCC.FC(F)c1nnc(-c2cnc(NC3(c4cccc(C(F)(F)F)c4)CC3)nc2)o1
InChIInChI=1S/C17H12F5N5O.C2H6/c18-12(19)14-27-26-13(28-14)9-7-23-15(24-8-9)25-16(4-5-16)10-2-1-3-11(6-10)17(20,21)22;1-2/h1-3,6-8,12H,4-5H2,(H,23,24,25);1-2H3
InChIKeySIFDVUJRVYYBBT-UHFFFAOYSA-N
XLogP5.61
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-2-amine;ethane?
The IUPAC name of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-2-amine;ethane (CID 145295587) is 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-2-amine;ethane.
What is the SMILES notation for 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-2-amine;ethane?
The canonical SMILES for 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-2-amine;ethane is CC.FC(F)c1nnc(-c2cnc(NC3(c4cccc(C(F)(F)F)c4)CC3)nc2)o1.
What is the InChIKey of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-2-amine;ethane?
The InChIKey is SIFDVUJRVYYBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5N5O.C2H6/c18-12(19)14-27-26-13(28-14)9-7-23-15(24-8-9)25-16(4-5-16)10-2-1-3-11(6-10)17(20,21)22;1-2/h1-3,6-8,12H,4-5H2,(H,23,24,25);1-2H3.
What are the key properties of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-2-amine;ethane?
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-2-amine;ethane has a molecular weight of 427.38 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]pyrimidin-2-amine;ethane is sourced from PubChem (CID 145295587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).