CID 91399198

C23H27F3N2O3 — CID 91399198

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(C=CC(F)(F)F)cc1C21NC(=O)N(C(C)C)C1=O
InChIInChI=1S/C23H27F3N2O3/c1-14(2)28-19(29)23(27-20(28)30)18-12-15(6-11-22(24,25)26)4-5-16(18)13-21(23)9-7-17(31-3)8-10-21/h4-6,11-12,14,17H,7-10,13H2,1-3H3,(H,27,30)
InChIKeyMQAMCPSYHMKQGE-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.55
Rot. Bonds3

About CID 91399198

CID 91399198 (PubChem CID 91399198) has the molecular formula C23H27F3N2O3 and a molecular weight of 436.47 g/mol.

Molecular Properties

Compound NameCID 91399198
PubChem CID91399198
Molecular FormulaC23H27F3N2O3
Molecular Weight436.47 g/mol
Exact Mass436.20
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(C=CC(F)(F)F)cc1C21NC(=O)N(C(C)C)C1=O
InChIInChI=1S/C23H27F3N2O3/c1-14(2)28-19(29)23(27-20(28)30)18-12-15(6-11-22(24,25)26)4-5-16(18)13-21(23)9-7-17(31-3)8-10-21/h4-6,11-12,14,17H,7-10,13H2,1-3H3,(H,27,30)
InChIKeyMQAMCPSYHMKQGE-UHFFFAOYSA-N
XLogP4.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.55
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 91399198?
The IUPAC name of CID 91399198 (CID 91399198) is not available.
What is the SMILES notation for CID 91399198?
The canonical SMILES for CID 91399198 is COC1CCC2(CC1)Cc1ccc(C=CC(F)(F)F)cc1C21NC(=O)N(C(C)C)C1=O.
What is the InChIKey of CID 91399198?
The InChIKey is MQAMCPSYHMKQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O3/c1-14(2)28-19(29)23(27-20(28)30)18-12-15(6-11-22(24,25)26)4-5-16(18)13-21(23)9-7-17(31-3)8-10-21/h4-6,11-12,14,17H,7-10,13H2,1-3H3,(H,27,30).
What are the key properties of CID 91399198?
CID 91399198 has a molecular weight of 436.47 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91399198 is sourced from PubChem (CID 91399198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).