CID 122548001

C22H25F2N3O — CID 122548001

IUPAC—
SMILESCN1C(=O)C2(NC1N)c1cc(C#CC3CC3)ccc1CC21CCC(F)(F)CC1
InChIInChI=1S/C22H25F2N3O/c1-27-18(28)22(26-19(27)25)17-12-15(5-4-14-2-3-14)6-7-16(17)13-20(22)8-10-21(23,24)11-9-20/h6-7,12,14,19,26H,2-3,8-11,13,25H2,1H3
InChIKeyIOHQVLSKAKTSKO-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.70
Rot. Bonds

About CID 122548001

CID 122548001 (PubChem CID 122548001) has the molecular formula C22H25F2N3O and a molecular weight of 385.46 g/mol.

Molecular Properties

Compound NameCID 122548001
PubChem CID122548001
Molecular FormulaC22H25F2N3O
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name—
SMILESCN1C(=O)C2(NC1N)c1cc(C#CC3CC3)ccc1CC21CCC(F)(F)CC1
InChIInChI=1S/C22H25F2N3O/c1-27-18(28)22(26-19(27)25)17-12-15(5-4-14-2-3-14)6-7-16(17)13-20(22)8-10-21(23,24)11-9-20/h6-7,12,14,19,26H,2-3,8-11,13,25H2,1H3
InChIKeyIOHQVLSKAKTSKO-UHFFFAOYSA-N
XLogP2.70
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 122548001?
The IUPAC name of CID 122548001 (CID 122548001) is not available.
What is the SMILES notation for CID 122548001?
The canonical SMILES for CID 122548001 is CN1C(=O)C2(NC1N)c1cc(C#CC3CC3)ccc1CC21CCC(F)(F)CC1.
What is the InChIKey of CID 122548001?
The InChIKey is IOHQVLSKAKTSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O/c1-27-18(28)22(26-19(27)25)17-12-15(5-4-14-2-3-14)6-7-16(17)13-20(22)8-10-21(23,24)11-9-20/h6-7,12,14,19,26H,2-3,8-11,13,25H2,1H3.
What are the key properties of CID 122548001?
CID 122548001 has a molecular weight of 385.46 g/mol, XLogP of 2.70, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122548001 is sourced from PubChem (CID 122548001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).