CID 58198251

C27H25ClFN3O — CID 58198251

IUPAC—
SMILESCN1OC2(N=C1N)c1cc(-c3ccc(F)c(Cl)c3)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C27H25ClFN3O/c1-32-25(30)31-27(33-32)22-14-19(20-8-9-24(29)23(28)15-20)6-7-21(22)16-26(27)12-10-17-4-2-3-5-18(17)11-13-26/h2-9,14-15H,10-13,16H2,1H3,(H2,30,31)
InChIKeyDFNWBENAXJQAMD-UHFFFAOYSA-N
MW461.97 g/mol
LogP5.61
Rot. Bonds1

About CID 58198251

CID 58198251 (PubChem CID 58198251) has the molecular formula C27H25ClFN3O and a molecular weight of 461.97 g/mol.

Molecular Properties

Compound NameCID 58198251
PubChem CID58198251
Molecular FormulaC27H25ClFN3O
Molecular Weight461.97 g/mol
Exact Mass461.17
IUPAC Name—
SMILESCN1OC2(N=C1N)c1cc(-c3ccc(F)c(Cl)c3)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C27H25ClFN3O/c1-32-25(30)31-27(33-32)22-14-19(20-8-9-24(29)23(28)15-20)6-7-21(22)16-26(27)12-10-17-4-2-3-5-18(17)11-13-26/h2-9,14-15H,10-13,16H2,1H3,(H2,30,31)
InChIKeyDFNWBENAXJQAMD-UHFFFAOYSA-N
XLogP5.61
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58198251?
The IUPAC name of CID 58198251 (CID 58198251) is not available.
What is the SMILES notation for CID 58198251?
The canonical SMILES for CID 58198251 is CN1OC2(N=C1N)c1cc(-c3ccc(F)c(Cl)c3)ccc1CC21CCc2ccccc2CC1.
What is the InChIKey of CID 58198251?
The InChIKey is DFNWBENAXJQAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O/c1-32-25(30)31-27(33-32)22-14-19(20-8-9-24(29)23(28)15-20)6-7-21(22)16-26(27)12-10-17-4-2-3-5-18(17)11-13-26/h2-9,14-15H,10-13,16H2,1H3,(H2,30,31).
What are the key properties of CID 58198251?
CID 58198251 has a molecular weight of 461.97 g/mol, XLogP of 5.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58198251 is sourced from PubChem (CID 58198251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).