N-[1-(3-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine;ethane

C19H18ClF4N5O — CID 145295558

About N-[1-(3-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine;ethane

N-[1-(3-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine;ethane (PubChem CID 145295558) has the molecular formula C19H18ClF4N5O and a molecular weight of 443.83 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine;ethane.

Molecular Properties

• Compound Name: N-[1-(3-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine;ethane
• PubChem CID: 145295558
• Molecular Formula: C19H18ClF4N5O
• Molecular Weight: 443.83 g/mol
• Exact Mass: 443.11
• IUPAC Name: N-[1-(3-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine;ethane
• SMILES: CC.Fc1ccc(C2(Nc3ncc(-c4nnc(C(F)(F)F)o4)cn3)CCC2)cc1Cl
• InChI: InChI=1S/C17H12ClF4N5O.C2H6/c18-11-6-10(2-3-12(11)19)16(4-1-5-16)25-15-23-7-9(8-24-15)13-26-27-14(28-13)17(20,21)22;1-2/h2-3,6-8H,1,4-5H2,(H,23,24,25);1-2H3
• InChIKey: XIECGQCENOTGKG-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 76.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.83
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine;ethane?

The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine;ethane (CID 145295558) is N-[1-(3-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine;ethane.

What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine;ethane?

The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine;ethane is CC.Fc1ccc(C2(Nc3ncc(-c4nnc(C(F)(F)F)o4)cn3)CCC2)cc1Cl.

What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine;ethane?

The InChIKey is XIECGQCENOTGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF4N5O.C2H6/c18-11-6-10(2-3-12(11)19)16(4-1-5-16)25-15-23-7-9(8-24-15)13-26-27-14(28-13)17(20,21)22;1-2/h2-3,6-8H,1,4-5H2,(H,23,24,25);1-2H3.

What are the key properties of N-[1-(3-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine;ethane?

N-[1-(3-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine;ethane has a molecular weight of 443.83 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-chloro-4-fluorophenyl)cyclobutyl]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine;ethane is sourced from PubChem (CID 145295558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).