CID 57385878

C21H26F3N3O2 — CID 57385878

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(OCCC(F)(F)F)cc1C21N=C(C)C(N)=N1
InChIInChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)
InChIKeyJJEORDNWHQBLEW-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.13
Rot. Bonds4

About CID 57385878

CID 57385878 (PubChem CID 57385878) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol.

Molecular Properties

Compound NameCID 57385878
PubChem CID57385878
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(OCCC(F)(F)F)cc1C21N=C(C)C(N)=N1
InChIInChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)
InChIKeyJJEORDNWHQBLEW-UHFFFAOYSA-N
XLogP4.13
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 57385878?
The IUPAC name of CID 57385878 (CID 57385878) is not available.
What is the SMILES notation for CID 57385878?
The canonical SMILES for CID 57385878 is COC1CCC2(CC1)Cc1ccc(OCCC(F)(F)F)cc1C21N=C(C)C(N)=N1.
What is the InChIKey of CID 57385878?
The InChIKey is JJEORDNWHQBLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27).
What are the key properties of CID 57385878?
CID 57385878 has a molecular weight of 409.45 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57385878 is sourced from PubChem (CID 57385878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).