CID 169428714

C27H36F3N3O5 — CID 169428714

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(OCC3CCC3)cc1C21N=C(N)N(C(C)C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35N3O3.C2HF3O2/c1-16(2)28-22(29)25(27-23(28)26)21-13-20(31-15-17-5-4-6-17)8-7-18(21)14-24(25)11-9-19(30-3)10-12-24;3-2(4,5)1(6)7/h7-8,13,16-17,19H,4-6,9-12,14-15H2,1-3H3,(H2,26,27);(H,6,7)
InChIKeyCSSDMVQNZPSRTH-UHFFFAOYSA-N
MW539.60 g/mol
LogP4.39
Rot. Bonds5

About CID 169428714

CID 169428714 (PubChem CID 169428714) has the molecular formula C27H36F3N3O5 and a molecular weight of 539.60 g/mol.

Molecular Properties

Compound NameCID 169428714
PubChem CID169428714
Molecular FormulaC27H36F3N3O5
Molecular Weight539.60 g/mol
Exact Mass539.26
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(OCC3CCC3)cc1C21N=C(N)N(C(C)C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35N3O3.C2HF3O2/c1-16(2)28-22(29)25(27-23(28)26)21-13-20(31-15-17-5-4-6-17)8-7-18(21)14-24(25)11-9-19(30-3)10-12-24;3-2(4,5)1(6)7/h7-8,13,16-17,19H,4-6,9-12,14-15H2,1-3H3,(H2,26,27);(H,6,7)
InChIKeyCSSDMVQNZPSRTH-UHFFFAOYSA-N
XLogP4.39
TPSA114.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 169428714?
The IUPAC name of CID 169428714 (CID 169428714) is not available.
What is the SMILES notation for CID 169428714?
The canonical SMILES for CID 169428714 is COC1CCC2(CC1)Cc1ccc(OCC3CCC3)cc1C21N=C(N)N(C(C)C)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of CID 169428714?
The InChIKey is CSSDMVQNZPSRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3.C2HF3O2/c1-16(2)28-22(29)25(27-23(28)26)21-13-20(31-15-17-5-4-6-17)8-7-18(21)14-24(25)11-9-19(30-3)10-12-24;3-2(4,5)1(6)7/h7-8,13,16-17,19H,4-6,9-12,14-15H2,1-3H3,(H2,26,27);(H,6,7).
What are the key properties of CID 169428714?
CID 169428714 has a molecular weight of 539.60 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169428714 is sourced from PubChem (CID 169428714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).