CID 71023080

C25H25Cl2FN4O3 — CID 71023080

IUPAC—
SMILESCNC(=O)[C@@H]1NC2(CCN(C(C)=O)CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C25H25Cl2FN4O3/c1-13(33)32-10-8-24(9-11-32)25(16-7-6-14(26)12-18(16)30-23(25)35)19(21(31-24)22(34)29-2)15-4-3-5-17(27)20(15)28/h3-7,12,19,21,31H,8-11H2,1-2H3,(H,29,34)(H,30,35)/t19-,21+,25+/m0/s1
InChIKeyREHJJNQNQSNLAN-PIBDYAPNSA-N
MW519.40 g/mol
LogP3.21
Rot. Bonds2

About CID 71023080

CID 71023080 (PubChem CID 71023080) has the molecular formula C25H25Cl2FN4O3 and a molecular weight of 519.40 g/mol.

Molecular Properties

Compound NameCID 71023080
PubChem CID71023080
Molecular FormulaC25H25Cl2FN4O3
Molecular Weight519.40 g/mol
Exact Mass518.13
IUPAC Name—
SMILESCNC(=O)[C@@H]1NC2(CCN(C(C)=O)CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C25H25Cl2FN4O3/c1-13(33)32-10-8-24(9-11-32)25(16-7-6-14(26)12-18(16)30-23(25)35)19(21(31-24)22(34)29-2)15-4-3-5-17(27)20(15)28/h3-7,12,19,21,31H,8-11H2,1-2H3,(H,29,34)(H,30,35)/t19-,21+,25+/m0/s1
InChIKeyREHJJNQNQSNLAN-PIBDYAPNSA-N
XLogP3.21
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.40
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 71023080?
The IUPAC name of CID 71023080 (CID 71023080) is not available.
What is the SMILES notation for CID 71023080?
The canonical SMILES for CID 71023080 is CNC(=O)[C@@H]1NC2(CCN(C(C)=O)CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of CID 71023080?
The InChIKey is REHJJNQNQSNLAN-PIBDYAPNSA-N. The full InChI is InChI=1S/C25H25Cl2FN4O3/c1-13(33)32-10-8-24(9-11-32)25(16-7-6-14(26)12-18(16)30-23(25)35)19(21(31-24)22(34)29-2)15-4-3-5-17(27)20(15)28/h3-7,12,19,21,31H,8-11H2,1-2H3,(H,29,34)(H,30,35)/t19-,21+,25+/m0/s1.
What are the key properties of CID 71023080?
CID 71023080 has a molecular weight of 519.40 g/mol, XLogP of 3.21, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71023080 is sourced from PubChem (CID 71023080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).