CID 118592428

C22H32F3N3O3 — CID 118592428

IUPAC—
SMILESCOC1CCC2(CC1)CC1=CCC(C)(OCC(F)(F)F)C=C1C21N=C(N)N(C(C)C)O1
InChIInChI=1S/C22H32F3N3O3/c1-14(2)28-18(26)27-22(31-28)17-12-19(3,30-13-21(23,24)25)8-5-15(17)11-20(22)9-6-16(29-4)7-10-20/h5,12,14,16H,6-11,13H2,1-4H3,(H2,26,27)
InChIKeyXKFYOMBETUWKEY-UHFFFAOYSA-N
MW443.51 g/mol
LogP4.23
Rot. Bonds4

About CID 118592428

CID 118592428 (PubChem CID 118592428) has the molecular formula C22H32F3N3O3 and a molecular weight of 443.51 g/mol.

Molecular Properties

Compound NameCID 118592428
PubChem CID118592428
Molecular FormulaC22H32F3N3O3
Molecular Weight443.51 g/mol
Exact Mass443.24
IUPAC Name—
SMILESCOC1CCC2(CC1)CC1=CCC(C)(OCC(F)(F)F)C=C1C21N=C(N)N(C(C)C)O1
InChIInChI=1S/C22H32F3N3O3/c1-14(2)28-18(26)27-22(31-28)17-12-19(3,30-13-21(23,24)25)8-5-15(17)11-20(22)9-6-16(29-4)7-10-20/h5,12,14,16H,6-11,13H2,1-4H3,(H2,26,27)
InChIKeyXKFYOMBETUWKEY-UHFFFAOYSA-N
XLogP4.23
TPSA69.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 118592428?
The IUPAC name of CID 118592428 (CID 118592428) is not available.
What is the SMILES notation for CID 118592428?
The canonical SMILES for CID 118592428 is COC1CCC2(CC1)CC1=CCC(C)(OCC(F)(F)F)C=C1C21N=C(N)N(C(C)C)O1.
What is the InChIKey of CID 118592428?
The InChIKey is XKFYOMBETUWKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N3O3/c1-14(2)28-18(26)27-22(31-28)17-12-19(3,30-13-21(23,24)25)8-5-15(17)11-20(22)9-6-16(29-4)7-10-20/h5,12,14,16H,6-11,13H2,1-4H3,(H2,26,27).
What are the key properties of CID 118592428?
CID 118592428 has a molecular weight of 443.51 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118592428 is sourced from PubChem (CID 118592428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).