CID 87152642

C26H22BF5N2O3S — CID 87152642

IUPAC—
SMILES[B]c1ccc(S(=O)(=O)n2cc(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c3ccc(F)cc32)cc1
InChIInChI=1S/C26H22BF5N2O3S/c27-19-4-7-22(8-5-19)38(35,36)34-15-18(23-9-6-20(28)13-24(23)34)10-11-33-14-17-2-1-3-21(12-17)37-16-26(31,32)25(29)30/h1-9,12-13,15,25,33H,10-11,14,16H2
InChIKeyHUJPWHITOFFAJZ-UHFFFAOYSA-N
MW548.34 g/mol
LogP4.42
Rot. Bonds11

About CID 87152642

CID 87152642 (PubChem CID 87152642) has the molecular formula C26H22BF5N2O3S and a molecular weight of 548.34 g/mol.

Molecular Properties

Compound NameCID 87152642
PubChem CID87152642
Molecular FormulaC26H22BF5N2O3S
Molecular Weight548.34 g/mol
Exact Mass548.14
IUPAC Name—
SMILES[B]c1ccc(S(=O)(=O)n2cc(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c3ccc(F)cc32)cc1
InChIInChI=1S/C26H22BF5N2O3S/c27-19-4-7-22(8-5-19)38(35,36)34-15-18(23-9-6-20(28)13-24(23)34)10-11-33-14-17-2-1-3-21(12-17)37-16-26(31,32)25(29)30/h1-9,12-13,15,25,33H,10-11,14,16H2
InChIKeyHUJPWHITOFFAJZ-UHFFFAOYSA-N
XLogP4.42
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.34
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-fluoro-1-(4-fluorophenyl)sulfonylindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 42633042
2-[1-(3-chloro-4-fluorophenyl)sulfonyl-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 42633224
2-[1-(ethylaminomethyl)-6-fluoroindol-3-yl]-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 162606466
2-[1-(3-chlorophenyl)sulfonyl-6-fluoroindol-3-yl]ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium
CID 59526596
2-(1-ethylsulfonyl-6-fluoroindol-3-yl)ethyl-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]azanium
CID 59526589
ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 145379953
3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine
CID 87916629
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-(6-fluoronaphthalen-1-yl)ethanamine
CID 141399468
3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-7-carbonitrile
CID 87916611
2-(5-phenyl-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 87916674
4-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17292932
ethyl 3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indole-5-carboxylate
CID 87916602

Frequently Asked Questions

What is the IUPAC name of CID 87152642?
The IUPAC name of CID 87152642 (CID 87152642) is not available.
What is the SMILES notation for CID 87152642?
The canonical SMILES for CID 87152642 is [B]c1ccc(S(=O)(=O)n2cc(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c3ccc(F)cc32)cc1.
What is the InChIKey of CID 87152642?
The InChIKey is HUJPWHITOFFAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BF5N2O3S/c27-19-4-7-22(8-5-19)38(35,36)34-15-18(23-9-6-20(28)13-24(23)34)10-11-33-14-17-2-1-3-21(12-17)37-16-26(31,32)25(29)30/h1-9,12-13,15,25,33H,10-11,14,16H2.
What are the key properties of CID 87152642?
CID 87152642 has a molecular weight of 548.34 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87152642 is sourced from PubChem (CID 87152642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).