CID 71258700

C28H29F3N2O3 — CID 71258700

IUPAC—
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)c(C#N)c1)OC31CCOCC1)[C@@H](O)CC1(CC1)C2
InChIInChI=1S/C28H29F3N2O3/c1-15(2)24-22-23(21-19(33-24)12-26(5-6-26)13-20(21)34)27(7-9-35-10-8-27)36-25(22)16-3-4-18(28(29,30)31)17(11-16)14-32/h3-4,11,15,20,25,34H,5-10,12-13H2,1-2H3/t20-,25+/m0/s1
InChIKeyZIIHSRZZEXKPLG-NBGIEHNGSA-N
MW498.55 g/mol
LogP5.98
Rot. Bonds2

About CID 71258700

CID 71258700 (PubChem CID 71258700) has the molecular formula C28H29F3N2O3 and a molecular weight of 498.55 g/mol.

Molecular Properties

Compound NameCID 71258700
PubChem CID71258700
Molecular FormulaC28H29F3N2O3
Molecular Weight498.55 g/mol
Exact Mass498.21
IUPAC Name—
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)c(C#N)c1)OC31CCOCC1)[C@@H](O)CC1(CC1)C2
InChIInChI=1S/C28H29F3N2O3/c1-15(2)24-22-23(21-19(33-24)12-26(5-6-26)13-20(21)34)27(7-9-35-10-8-27)36-25(22)16-3-4-18(28(29,30)31)17(11-16)14-32/h3-4,11,15,20,25,34H,5-10,12-13H2,1-2H3/t20-,25+/m0/s1
InChIKeyZIIHSRZZEXKPLG-NBGIEHNGSA-N
XLogP5.98
TPSA75.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 71258700?
The IUPAC name of CID 71258700 (CID 71258700) is not available.
What is the SMILES notation for CID 71258700?
The canonical SMILES for CID 71258700 is CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)c(C#N)c1)OC31CCOCC1)[C@@H](O)CC1(CC1)C2.
What is the InChIKey of CID 71258700?
The InChIKey is ZIIHSRZZEXKPLG-NBGIEHNGSA-N. The full InChI is InChI=1S/C28H29F3N2O3/c1-15(2)24-22-23(21-19(33-24)12-26(5-6-26)13-20(21)34)27(7-9-35-10-8-27)36-25(22)16-3-4-18(28(29,30)31)17(11-16)14-32/h3-4,11,15,20,25,34H,5-10,12-13H2,1-2H3/t20-,25+/m0/s1.
What are the key properties of CID 71258700?
CID 71258700 has a molecular weight of 498.55 g/mol, XLogP of 5.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71258700 is sourced from PubChem (CID 71258700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).