CID 90287649

C24H31F3N2O3 — CID 90287649

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(CCC(C)C)cc1C21NC(=O)N(CC(F)(F)F)C1=O
InChIInChI=1S/C24H31F3N2O3/c1-15(2)4-5-16-6-7-17-13-22(10-8-18(32-3)9-11-22)24(19(17)12-16)20(30)29(21(31)28-24)14-23(25,26)27/h6-7,12,15,18H,4-5,8-11,13-14H2,1-3H3,(H,28,31)
InChIKeyCQEFCVHAXOIXFC-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.72
Rot. Bonds5

About CID 90287649

CID 90287649 (PubChem CID 90287649) has the molecular formula C24H31F3N2O3 and a molecular weight of 452.52 g/mol.

Molecular Properties

Compound NameCID 90287649
PubChem CID90287649
Molecular FormulaC24H31F3N2O3
Molecular Weight452.52 g/mol
Exact Mass452.23
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(CCC(C)C)cc1C21NC(=O)N(CC(F)(F)F)C1=O
InChIInChI=1S/C24H31F3N2O3/c1-15(2)4-5-16-6-7-17-13-22(10-8-18(32-3)9-11-22)24(19(17)12-16)20(30)29(21(31)28-24)14-23(25,26)27/h6-7,12,15,18H,4-5,8-11,13-14H2,1-3H3,(H,28,31)
InChIKeyCQEFCVHAXOIXFC-UHFFFAOYSA-N
XLogP4.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90287649?
The IUPAC name of CID 90287649 (CID 90287649) is not available.
What is the SMILES notation for CID 90287649?
The canonical SMILES for CID 90287649 is COC1CCC2(CC1)Cc1ccc(CCC(C)C)cc1C21NC(=O)N(CC(F)(F)F)C1=O.
What is the InChIKey of CID 90287649?
The InChIKey is CQEFCVHAXOIXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N2O3/c1-15(2)4-5-16-6-7-17-13-22(10-8-18(32-3)9-11-22)24(19(17)12-16)20(30)29(21(31)28-24)14-23(25,26)27/h6-7,12,15,18H,4-5,8-11,13-14H2,1-3H3,(H,28,31).
What are the key properties of CID 90287649?
CID 90287649 has a molecular weight of 452.52 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90287649 is sourced from PubChem (CID 90287649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).