CID 89100801

C23H21BF4N2O2 — CID 89100801

IUPAC—
SMILES[B]c1cc(F)c2[nH]c(C)c(CCNC(=O)/C(C)=C/c3cc(OC(F)(F)F)ccc3C)c2c1
InChIInChI=1S/C23H21BF4N2O2/c1-12-4-5-17(32-23(26,27)28)9-15(12)8-13(2)22(31)29-7-6-18-14(3)30-21-19(18)10-16(24)11-20(21)25/h4-5,8-11,30H,6-7H2,1-3H3,(H,29,31)/b13-8+
InChIKeyAXTIFUKZBSEMQA-MDWZMJQESA-N
MW444.24 g/mol
LogP4.38
Rot. Bonds6

About CID 89100801

CID 89100801 (PubChem CID 89100801) has the molecular formula C23H21BF4N2O2 and a molecular weight of 444.24 g/mol.

Molecular Properties

Compound NameCID 89100801
PubChem CID89100801
Molecular FormulaC23H21BF4N2O2
Molecular Weight444.24 g/mol
Exact Mass444.16
IUPAC Name—
SMILES[B]c1cc(F)c2[nH]c(C)c(CCNC(=O)/C(C)=C/c3cc(OC(F)(F)F)ccc3C)c2c1
InChIInChI=1S/C23H21BF4N2O2/c1-12-4-5-17(32-23(26,27)28)9-15(12)8-13(2)22(31)29-7-6-18-14(3)30-21-19(18)10-16(24)11-20(21)25/h4-5,8-11,30H,6-7H2,1-3H3,(H,29,31)/b13-8+
InChIKeyAXTIFUKZBSEMQA-MDWZMJQESA-N
XLogP4.38
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89100801?
The IUPAC name of CID 89100801 (CID 89100801) is not available.
What is the SMILES notation for CID 89100801?
The canonical SMILES for CID 89100801 is [B]c1cc(F)c2[nH]c(C)c(CCNC(=O)/C(C)=C/c3cc(OC(F)(F)F)ccc3C)c2c1.
What is the InChIKey of CID 89100801?
The InChIKey is AXTIFUKZBSEMQA-MDWZMJQESA-N. The full InChI is InChI=1S/C23H21BF4N2O2/c1-12-4-5-17(32-23(26,27)28)9-15(12)8-13(2)22(31)29-7-6-18-14(3)30-21-19(18)10-16(24)11-20(21)25/h4-5,8-11,30H,6-7H2,1-3H3,(H,29,31)/b13-8+.
What are the key properties of CID 89100801?
CID 89100801 has a molecular weight of 444.24 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89100801 is sourced from PubChem (CID 89100801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).