[5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)-3H-azepin-5-yl]pyrazol-3-yl]-(1-oxo-1,3-thiazolidin-3-yl)methanone

C21H15BrF6N4O3S — CID 123819783

IUPAC[5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)-3H-azepin-5-yl]pyrazol-3-yl]-(1-oxo-1,3-thiazolidin-3-yl)methanone
SMILESO=C(c1cc(-c2cc(Br)cc(OC(F)(F)F)c2)n(C2=CC(C(F)(F)F)C=NC=C2)n1)N1CCS(=O)C1
InChIInChI=1S/C21H15BrF6N4O3S/c22-14-5-12(6-16(8-14)35-21(26,27)28)18-9-17(19(33)31-3-4-36(34)11-31)30-32(18)15-1-2-29-10-13(7-15)20(23,24)25/h1-2,5-10,13H,3-4,11H2
InChIKeyNOTKEAYGYPKLHX-UHFFFAOYSA-N
MW597.34 g/mol
LogP4.99
Rot. Bonds4

About [5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)-3H-azepin-5-yl]pyrazol-3-yl]-(1-oxo-1,3-thiazolidin-3-yl)methanone

[5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)-3H-azepin-5-yl]pyrazol-3-yl]-(1-oxo-1,3-thiazolidin-3-yl)methanone (PubChem CID 123819783) has the molecular formula C21H15BrF6N4O3S and a molecular weight of 597.34 g/mol. Its IUPAC name is [5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)-3H-azepin-5-yl]pyrazol-3-yl]-(1-oxo-1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)-3H-azepin-5-yl]pyrazol-3-yl]-(1-oxo-1,3-thiazolidin-3-yl)methanone
PubChem CID123819783
Molecular FormulaC21H15BrF6N4O3S
Molecular Weight597.34 g/mol
Exact Mass596.00
IUPAC Name[5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)-3H-azepin-5-yl]pyrazol-3-yl]-(1-oxo-1,3-thiazolidin-3-yl)methanone
SMILESO=C(c1cc(-c2cc(Br)cc(OC(F)(F)F)c2)n(C2=CC(C(F)(F)F)C=NC=C2)n1)N1CCS(=O)C1
InChIInChI=1S/C21H15BrF6N4O3S/c22-14-5-12(6-16(8-14)35-21(26,27)28)18-9-17(19(33)31-3-4-36(34)11-31)30-32(18)15-1-2-29-10-13(7-15)20(23,24)25/h1-2,5-10,13H,3-4,11H2
InChIKeyNOTKEAYGYPKLHX-UHFFFAOYSA-N
XLogP4.99
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.34
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-(1,3-thiazolidin-3-yl)methanone
CID 86574477
4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one
CID 86574656
4-[5-[3-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one
CID 86574646
tert-butyl 4-[4-[3-bromo-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-cyclopropyl-5-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 160737003
1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid
CID 58277289
[1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone
CID 162600645
[1-(3-hydroxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(5-oxa-8-azatricyclo[4.2.0.01,3]octan-8-yl)methanone
CID 143863931
1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methylpiperidine
CID 172648437
5-[5-[3-bromo-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]-2-fluoropyridine
CID 141365457
benzyl 1-(5-fluoro-3-pyridinyl)-5-[3-methyl-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
CID 170052019
[5-(3-chloro-5-fluorophenyl)-1-[2-(trifluoromethyl)-2,5-dihydropyridin-4-yl]pyrazol-3-yl]-(1,1-dioxo-1,3-thiazolidin-3-yl)methanone
CID 123375000
(3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride
CID 130177162

Frequently Asked Questions

What is the IUPAC name of [5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)-3H-azepin-5-yl]pyrazol-3-yl]-(1-oxo-1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)-3H-azepin-5-yl]pyrazol-3-yl]-(1-oxo-1,3-thiazolidin-3-yl)methanone (CID 123819783) is [5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)-3H-azepin-5-yl]pyrazol-3-yl]-(1-oxo-1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)-3H-azepin-5-yl]pyrazol-3-yl]-(1-oxo-1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)-3H-azepin-5-yl]pyrazol-3-yl]-(1-oxo-1,3-thiazolidin-3-yl)methanone is O=C(c1cc(-c2cc(Br)cc(OC(F)(F)F)c2)n(C2=CC(C(F)(F)F)C=NC=C2)n1)N1CCS(=O)C1.
What is the InChIKey of [5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)-3H-azepin-5-yl]pyrazol-3-yl]-(1-oxo-1,3-thiazolidin-3-yl)methanone?
The InChIKey is NOTKEAYGYPKLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF6N4O3S/c22-14-5-12(6-16(8-14)35-21(26,27)28)18-9-17(19(33)31-3-4-36(34)11-31)30-32(18)15-1-2-29-10-13(7-15)20(23,24)25/h1-2,5-10,13H,3-4,11H2.
What are the key properties of [5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)-3H-azepin-5-yl]pyrazol-3-yl]-(1-oxo-1,3-thiazolidin-3-yl)methanone?
[5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)-3H-azepin-5-yl]pyrazol-3-yl]-(1-oxo-1,3-thiazolidin-3-yl)methanone has a molecular weight of 597.34 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)-3H-azepin-5-yl]pyrazol-3-yl]-(1-oxo-1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 123819783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).