CID 118592456

C25H26F3IN4O2 — CID 118592456

IUPAC—
SMILESCC(C)N1C(=O)[C@@]2(N=C1N)c1cc(-c3cncc(C(F)(F)F)c3)ccc1CC21CCC(OI)CC1
InChIInChI=1S/C25H26F3IN4O2/c1-14(2)33-21(34)24(32-22(33)30)20-10-15(17-9-18(13-31-12-17)25(26,27)28)3-4-16(20)11-23(24)7-5-19(35-29)6-8-23/h3-4,9-10,12-14,19H,5-8,11H2,1-2H3,(H2,30,32)/t19?,23?,24-/m0/s1
InChIKeyKIQLMMWPBBSZBS-TVNWEXPRSA-N
MW598.41 g/mol
LogP5.38
Rot. Bonds3

About CID 118592456

CID 118592456 (PubChem CID 118592456) has the molecular formula C25H26F3IN4O2 and a molecular weight of 598.41 g/mol.

Molecular Properties

Compound NameCID 118592456
PubChem CID118592456
Molecular FormulaC25H26F3IN4O2
Molecular Weight598.41 g/mol
Exact Mass598.11
IUPAC Name—
SMILESCC(C)N1C(=O)[C@@]2(N=C1N)c1cc(-c3cncc(C(F)(F)F)c3)ccc1CC21CCC(OI)CC1
InChIInChI=1S/C25H26F3IN4O2/c1-14(2)33-21(34)24(32-22(33)30)20-10-15(17-9-18(13-31-12-17)25(26,27)28)3-4-16(20)11-23(24)7-5-19(35-29)6-8-23/h3-4,9-10,12-14,19H,5-8,11H2,1-2H3,(H2,30,32)/t19?,23?,24-/m0/s1
InChIKeyKIQLMMWPBBSZBS-TVNWEXPRSA-N
XLogP5.38
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.41
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 118592456?
The IUPAC name of CID 118592456 (CID 118592456) is not available.
What is the SMILES notation for CID 118592456?
The canonical SMILES for CID 118592456 is CC(C)N1C(=O)[C@@]2(N=C1N)c1cc(-c3cncc(C(F)(F)F)c3)ccc1CC21CCC(OI)CC1.
What is the InChIKey of CID 118592456?
The InChIKey is KIQLMMWPBBSZBS-TVNWEXPRSA-N. The full InChI is InChI=1S/C25H26F3IN4O2/c1-14(2)33-21(34)24(32-22(33)30)20-10-15(17-9-18(13-31-12-17)25(26,27)28)3-4-16(20)11-23(24)7-5-19(35-29)6-8-23/h3-4,9-10,12-14,19H,5-8,11H2,1-2H3,(H2,30,32)/t19?,23?,24-/m0/s1.
What are the key properties of CID 118592456?
CID 118592456 has a molecular weight of 598.41 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118592456 is sourced from PubChem (CID 118592456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).