CID 122172720

C20H26F3N3O2 — CID 122172720

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(OCC(F)(F)F)cc1C21CN(C)C(N)=N1
InChIInChI=1S/C20H26F3N3O2/c1-26-11-19(25-17(26)24)16-9-15(28-12-20(21,22)23)4-3-13(16)10-18(19)7-5-14(27-2)6-8-18/h3-4,9,14H,5-8,10-12H2,1-2H3,(H2,24,25)
InChIKeyPWSOESGNVPAJGB-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.21
Rot. Bonds3

About CID 122172720

CID 122172720 (PubChem CID 122172720) has the molecular formula C20H26F3N3O2 and a molecular weight of 397.44 g/mol.

Molecular Properties

Compound NameCID 122172720
PubChem CID122172720
Molecular FormulaC20H26F3N3O2
Molecular Weight397.44 g/mol
Exact Mass397.20
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(OCC(F)(F)F)cc1C21CN(C)C(N)=N1
InChIInChI=1S/C20H26F3N3O2/c1-26-11-19(25-17(26)24)16-9-15(28-12-20(21,22)23)4-3-13(16)10-18(19)7-5-14(27-2)6-8-18/h3-4,9,14H,5-8,10-12H2,1-2H3,(H2,24,25)
InChIKeyPWSOESGNVPAJGB-UHFFFAOYSA-N
XLogP3.21
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 122172720?
The IUPAC name of CID 122172720 (CID 122172720) is not available.
What is the SMILES notation for CID 122172720?
The canonical SMILES for CID 122172720 is COC1CCC2(CC1)Cc1ccc(OCC(F)(F)F)cc1C21CN(C)C(N)=N1.
What is the InChIKey of CID 122172720?
The InChIKey is PWSOESGNVPAJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O2/c1-26-11-19(25-17(26)24)16-9-15(28-12-20(21,22)23)4-3-13(16)10-18(19)7-5-14(27-2)6-8-18/h3-4,9,14H,5-8,10-12H2,1-2H3,(H2,24,25).
What are the key properties of CID 122172720?
CID 122172720 has a molecular weight of 397.44 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122172720 is sourced from PubChem (CID 122172720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).