CID 71023224

C28H30Cl2FN3O3 — CID 71023224

IUPAC—
SMILESCC1(O)CC(NC(=O)C2NC3(CCCCC3)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)C1
InChIInChI=1S/C28H30Cl2FN3O3/c1-26(37)13-16(14-26)32-24(35)23-21(17-6-5-7-19(30)22(17)31)28(27(34-23)10-3-2-4-11-27)18-9-8-15(29)12-20(18)33-25(28)36/h5-9,12,16,21,23,34,37H,2-4,10-11,13-14H2,1H3,(H,32,35)(H,33,36)
InChIKeyCQRICESTNDBKIY-UHFFFAOYSA-N
MW546.47 g/mol
LogP4.81
Rot. Bonds3

About CID 71023224

CID 71023224 (PubChem CID 71023224) has the molecular formula C28H30Cl2FN3O3 and a molecular weight of 546.47 g/mol.

Molecular Properties

Compound NameCID 71023224
PubChem CID71023224
Molecular FormulaC28H30Cl2FN3O3
Molecular Weight546.47 g/mol
Exact Mass545.16
IUPAC Name—
SMILESCC1(O)CC(NC(=O)C2NC3(CCCCC3)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)C1
InChIInChI=1S/C28H30Cl2FN3O3/c1-26(37)13-16(14-26)32-24(35)23-21(17-6-5-7-19(30)22(17)31)28(27(34-23)10-3-2-4-11-27)18-9-8-15(29)12-20(18)33-25(28)36/h5-9,12,16,21,23,34,37H,2-4,10-11,13-14H2,1H3,(H,32,35)(H,33,36)
InChIKeyCQRICESTNDBKIY-UHFFFAOYSA-N
XLogP4.81
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.47
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 71023224?
The IUPAC name of CID 71023224 (CID 71023224) is not available.
What is the SMILES notation for CID 71023224?
The canonical SMILES for CID 71023224 is CC1(O)CC(NC(=O)C2NC3(CCCCC3)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)C1.
What is the InChIKey of CID 71023224?
The InChIKey is CQRICESTNDBKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2FN3O3/c1-26(37)13-16(14-26)32-24(35)23-21(17-6-5-7-19(30)22(17)31)28(27(34-23)10-3-2-4-11-27)18-9-8-15(29)12-20(18)33-25(28)36/h5-9,12,16,21,23,34,37H,2-4,10-11,13-14H2,1H3,(H,32,35)(H,33,36).
What are the key properties of CID 71023224?
CID 71023224 has a molecular weight of 546.47 g/mol, XLogP of 4.81, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71023224 is sourced from PubChem (CID 71023224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).