CID 58197544

C22H27F2N3O3 — CID 58197544

IUPAC—
SMILESCN1C(=O)C2(N=C1N)c1cc(CCC3CC3)ccc1OC21CCC(OC(F)F)CC1
InChIInChI=1S/C22H27F2N3O3/c1-27-18(28)22(26-20(27)25)16-12-14(5-4-13-2-3-13)6-7-17(16)30-21(22)10-8-15(9-11-21)29-19(23)24/h6-7,12-13,15,19H,2-5,8-11H2,1H3,(H2,25,26)
InChIKeyXQRXLODONPIHDE-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.32
Rot. Bonds5

About CID 58197544

CID 58197544 (PubChem CID 58197544) has the molecular formula C22H27F2N3O3 and a molecular weight of 419.47 g/mol.

Molecular Properties

Compound NameCID 58197544
PubChem CID58197544
Molecular FormulaC22H27F2N3O3
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC Name—
SMILESCN1C(=O)C2(N=C1N)c1cc(CCC3CC3)ccc1OC21CCC(OC(F)F)CC1
InChIInChI=1S/C22H27F2N3O3/c1-27-18(28)22(26-20(27)25)16-12-14(5-4-13-2-3-13)6-7-17(16)30-21(22)10-8-15(9-11-21)29-19(23)24/h6-7,12-13,15,19H,2-5,8-11H2,1H3,(H2,25,26)
InChIKeyXQRXLODONPIHDE-UHFFFAOYSA-N
XLogP3.32
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 58197544?
The IUPAC name of CID 58197544 (CID 58197544) is not available.
What is the SMILES notation for CID 58197544?
The canonical SMILES for CID 58197544 is CN1C(=O)C2(N=C1N)c1cc(CCC3CC3)ccc1OC21CCC(OC(F)F)CC1.
What is the InChIKey of CID 58197544?
The InChIKey is XQRXLODONPIHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O3/c1-27-18(28)22(26-20(27)25)16-12-14(5-4-13-2-3-13)6-7-17(16)30-21(22)10-8-15(9-11-21)29-19(23)24/h6-7,12-13,15,19H,2-5,8-11H2,1H3,(H2,25,26).
What are the key properties of CID 58197544?
CID 58197544 has a molecular weight of 419.47 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197544 is sourced from PubChem (CID 58197544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).