CID 177245652

C24H20BF3N4O4S — CID 177245652

IUPAC—
SMILES[B]n1cc(COc2ncc(-c3cccc(OCc4cccc(C(F)(F)F)c4)c3)cc2NS(C)(=O)=O)cn1
InChIInChI=1S/C24H20BF3N4O4S/c1-37(33,34)31-22-10-19(12-29-23(22)36-15-17-11-30-32(25)13-17)18-5-3-7-21(9-18)35-14-16-4-2-6-20(8-16)24(26,27)28/h2-13,31H,14-15H2,1H3
InChIKeyLTICCBMOSZFQSO-UHFFFAOYSA-N
MW528.32 g/mol
LogP4.43
Rot. Bonds9

About CID 177245652

CID 177245652 (PubChem CID 177245652) has the molecular formula C24H20BF3N4O4S and a molecular weight of 528.32 g/mol.

Molecular Properties

Compound NameCID 177245652
PubChem CID177245652
Molecular FormulaC24H20BF3N4O4S
Molecular Weight528.32 g/mol
Exact Mass528.13
IUPAC Name—
SMILES[B]n1cc(COc2ncc(-c3cccc(OCc4cccc(C(F)(F)F)c4)c3)cc2NS(C)(=O)=O)cn1
InChIInChI=1S/C24H20BF3N4O4S/c1-37(33,34)31-22-10-19(12-29-23(22)36-15-17-11-30-32(25)13-17)18-5-3-7-21(9-18)35-14-16-4-2-6-20(8-16)24(26,27)28/h2-13,31H,14-15H2,1H3
InChIKeyLTICCBMOSZFQSO-UHFFFAOYSA-N
XLogP4.43
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.32
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methoxy-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-pyridinyl]propane-2-sulfonamide
CID 177245705
N-[3-methoxy-6-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridazin-4-yl]ethanesulfonamide
CID 177245423
1-fluoro-N-[5-[2-fluoro-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 177245585
2-chloro-3-nitro-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridine
CID 177245623
1-[2-[[3-amino-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one
CID 177245293
1-fluoro-3-[[3-(trifluoromethyl)phenoxy]methyl]benzene
CID 91656323
2-[4-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]acetic acid
CID 117234296
1-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788880
N-methyl-1-[5-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methanamine
CID 79782023
(1R)-1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethanamine
CID 29016755
N-[2-[3-(trifluoromethyl)phenyl]ethyl]methanesulfonamide
CID 5156375
1-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627887

Frequently Asked Questions

What is the IUPAC name of CID 177245652?
The IUPAC name of CID 177245652 (CID 177245652) is not available.
What is the SMILES notation for CID 177245652?
The canonical SMILES for CID 177245652 is [B]n1cc(COc2ncc(-c3cccc(OCc4cccc(C(F)(F)F)c4)c3)cc2NS(C)(=O)=O)cn1.
What is the InChIKey of CID 177245652?
The InChIKey is LTICCBMOSZFQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BF3N4O4S/c1-37(33,34)31-22-10-19(12-29-23(22)36-15-17-11-30-32(25)13-17)18-5-3-7-21(9-18)35-14-16-4-2-6-20(8-16)24(26,27)28/h2-13,31H,14-15H2,1H3.
What are the key properties of CID 177245652?
CID 177245652 has a molecular weight of 528.32 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177245652 is sourced from PubChem (CID 177245652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).