CID 123508205

C28H35F2N3O — CID 123508205

IUPAC—
SMILES[H]/N=C1\CC(CC)C2(C(=O)N1CC1CC(F)(F)C1)c1cc(C#N)ccc1CC21CC(C)CC(C)C1
InChIInChI=1S/C28H35F2N3O/c1-4-22-9-24(32)33(16-20-12-27(29,30)13-20)25(34)28(22)23-8-19(15-31)5-6-21(23)14-26(28)10-17(2)7-18(3)11-26/h5-6,8,17-18,20,22,32H,4,7,9-14,16H2,1-3H3/b32-24+
InChIKeyHHYFOUYLCCOXQB-FEZSWGLMSA-N
MW467.60 g/mol
LogP6.08
Rot. Bonds3

About CID 123508205

CID 123508205 (PubChem CID 123508205) has the molecular formula C28H35F2N3O and a molecular weight of 467.60 g/mol.

Molecular Properties

Compound NameCID 123508205
PubChem CID123508205
Molecular FormulaC28H35F2N3O
Molecular Weight467.60 g/mol
Exact Mass467.27
IUPAC Name—
SMILES[H]/N=C1\CC(CC)C2(C(=O)N1CC1CC(F)(F)C1)c1cc(C#N)ccc1CC21CC(C)CC(C)C1
InChIInChI=1S/C28H35F2N3O/c1-4-22-9-24(32)33(16-20-12-27(29,30)13-20)25(34)28(22)23-8-19(15-31)5-6-21(23)14-26(28)10-17(2)7-18(3)11-26/h5-6,8,17-18,20,22,32H,4,7,9-14,16H2,1-3H3/b32-24+
InChIKeyHHYFOUYLCCOXQB-FEZSWGLMSA-N
XLogP6.08
TPSA67.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.60
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 123508205?
The IUPAC name of CID 123508205 (CID 123508205) is not available.
What is the SMILES notation for CID 123508205?
The canonical SMILES for CID 123508205 is [H]/N=C1\CC(CC)C2(C(=O)N1CC1CC(F)(F)C1)c1cc(C#N)ccc1CC21CC(C)CC(C)C1.
What is the InChIKey of CID 123508205?
The InChIKey is HHYFOUYLCCOXQB-FEZSWGLMSA-N. The full InChI is InChI=1S/C28H35F2N3O/c1-4-22-9-24(32)33(16-20-12-27(29,30)13-20)25(34)28(22)23-8-19(15-31)5-6-21(23)14-26(28)10-17(2)7-18(3)11-26/h5-6,8,17-18,20,22,32H,4,7,9-14,16H2,1-3H3/b32-24+.
What are the key properties of CID 123508205?
CID 123508205 has a molecular weight of 467.60 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123508205 is sourced from PubChem (CID 123508205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).