CID 123295877

C21H14BCl3F6N2S2 — CID 123295877

IUPAC—
SMILES[B]c1cc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=S)NCC(=S)NCC(F)(F)F
InChIInChI=1S/C21H14BCl3F6N2S2/c22-14-5-10(1-3-12(14)19(35)32-8-17(34)33-9-20(26,27)28)2-4-13(21(29,30)31)11-6-15(23)18(25)16(24)7-11/h1-7,13H,8-9H2,(H,32,35)(H,33,34)
InChIKeyIEPDQKCSYAWPRV-UHFFFAOYSA-N
MW589.65 g/mol
LogP6.54
Rot. Bonds7

About CID 123295877

CID 123295877 (PubChem CID 123295877) has the molecular formula C21H14BCl3F6N2S2 and a molecular weight of 589.65 g/mol.

Molecular Properties

Compound NameCID 123295877
PubChem CID123295877
Molecular FormulaC21H14BCl3F6N2S2
Molecular Weight589.65 g/mol
Exact Mass587.97
IUPAC Name—
SMILES[B]c1cc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=S)NCC(=S)NCC(F)(F)F
InChIInChI=1S/C21H14BCl3F6N2S2/c22-14-5-10(1-3-12(14)19(35)32-8-17(34)33-9-20(26,27)28)2-4-13(21(29,30)31)11-6-15(23)18(25)16(24)7-11/h1-7,13H,8-9H2,(H,32,35)(H,33,34)
InChIKeyIEPDQKCSYAWPRV-UHFFFAOYSA-N
XLogP6.54
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.65
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123843956
1-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)thiourea
CID 123267167
N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzenecarbothioamide
CID 130237058
2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123166899
2-fluoro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130207369
N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]propanethioamide
CID 152794865
2-[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]-N-(2,2,2-trifluoroethyl)propanethioamide
CID 144653333
(2S)-4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 146755026
2-ethenyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226711
2-methyl-N-[1-(2,2,2-trifluoroethylcarbamothioyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227033
1-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea
CID 90227115
N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226663

Frequently Asked Questions

What is the IUPAC name of CID 123295877?
The IUPAC name of CID 123295877 (CID 123295877) is not available.
What is the SMILES notation for CID 123295877?
The canonical SMILES for CID 123295877 is [B]c1cc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=S)NCC(=S)NCC(F)(F)F.
What is the InChIKey of CID 123295877?
The InChIKey is IEPDQKCSYAWPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BCl3F6N2S2/c22-14-5-10(1-3-12(14)19(35)32-8-17(34)33-9-20(26,27)28)2-4-13(21(29,30)31)11-6-15(23)18(25)16(24)7-11/h1-7,13H,8-9H2,(H,32,35)(H,33,34).
What are the key properties of CID 123295877?
CID 123295877 has a molecular weight of 589.65 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123295877 is sourced from PubChem (CID 123295877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).