CID 170739701

C25H27F2IN3O- — CID 170739701

IUPAC—
SMILESCCC(F)(F)c1ccc(Nc2ccc(C3(C)CCNC3=O)cc2C2=CC=CNC[I-]2)cc1
InChIInChI=1S/C25H27F2IN3O/c1-3-25(26,27)17-6-9-19(10-7-17)31-22-11-8-18(24(2)12-14-30-23(24)32)15-20(22)21-5-4-13-29-16-28-21/h4-11,13,15,29,31H,3,12,14,16H2,1-2H3,(H,30,32)/q-1
InChIKeySMZMJDCTJPYUBJ-UHFFFAOYSA-N
MW550.41 g/mol
LogP2.21
Rot. Bonds6

About CID 170739701

CID 170739701 (PubChem CID 170739701) has the molecular formula C25H27F2IN3O- and a molecular weight of 550.41 g/mol.

Molecular Properties

Compound NameCID 170739701
PubChem CID170739701
Molecular FormulaC25H27F2IN3O-
Molecular Weight550.41 g/mol
Exact Mass550.12
IUPAC Name—
SMILESCCC(F)(F)c1ccc(Nc2ccc(C3(C)CCNC3=O)cc2C2=CC=CNC[I-]2)cc1
InChIInChI=1S/C25H27F2IN3O/c1-3-25(26,27)17-6-9-19(10-7-17)31-22-11-8-18(24(2)12-14-30-23(24)32)15-20(22)21-5-4-13-29-16-28-21/h4-11,13,15,29,31H,3,12,14,16H2,1-2H3,(H,30,32)/q-1
InChIKeySMZMJDCTJPYUBJ-UHFFFAOYSA-N
XLogP2.21
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.41
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170739701?
The IUPAC name of CID 170739701 (CID 170739701) is not available.
What is the SMILES notation for CID 170739701?
The canonical SMILES for CID 170739701 is CCC(F)(F)c1ccc(Nc2ccc(C3(C)CCNC3=O)cc2C2=CC=CNC[I-]2)cc1.
What is the InChIKey of CID 170739701?
The InChIKey is SMZMJDCTJPYUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2IN3O/c1-3-25(26,27)17-6-9-19(10-7-17)31-22-11-8-18(24(2)12-14-30-23(24)32)15-20(22)21-5-4-13-29-16-28-21/h4-11,13,15,29,31H,3,12,14,16H2,1-2H3,(H,30,32)/q-1.
What are the key properties of CID 170739701?
CID 170739701 has a molecular weight of 550.41 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170739701 is sourced from PubChem (CID 170739701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).