CID 160827295

C44H28BBrCl4F6N3O6S — CID 160827295

IUPAC—
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2cccc(Br)c12.COC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12.[B]=NS
InChIInChI=1S/C22H13BrCl2F3NO3.C22H14Cl2F3NO3.BHNS/c1-31-20(30)16-6-5-14(15-3-2-4-17(23)19(15)16)18-10-21(32-29-18,22(26,27)28)11-7-12(24)9-13(25)8-11;1-30-20(29)18-7-6-17(15-4-2-3-5-16(15)18)19-11-21(31-28-19,22(25,26)27)12-8-13(23)10-14(24)9-12;1-2-3/h2-9H,10H2,1H3;2-10H,11H2,1H3;3H
InChIKeyFDPRTCGWUKWYRO-UHFFFAOYSA-N
MW1073.31 g/mol
LogP13.98
Rot. Bonds6

About CID 160827295

CID 160827295 (PubChem CID 160827295) has the molecular formula C44H28BBrCl4F6N3O6S and a molecular weight of 1073.31 g/mol.

Molecular Properties

Compound NameCID 160827295
PubChem CID160827295
Molecular FormulaC44H28BBrCl4F6N3O6S
Molecular Weight1073.31 g/mol
Exact Mass1069.96
IUPAC Name—
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2cccc(Br)c12.COC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12.[B]=NS
InChIInChI=1S/C22H13BrCl2F3NO3.C22H14Cl2F3NO3.BHNS/c1-31-20(30)16-6-5-14(15-3-2-4-17(23)19(15)16)18-10-21(32-29-18,22(26,27)28)11-7-12(24)9-13(25)8-11;1-30-20(29)18-7-6-17(15-4-2-3-5-16(15)18)19-11-21(31-28-19,22(25,26)27)12-8-13(23)10-14(24)9-12;1-2-3/h2-9H,10H2,1H3;2-10H,11H2,1H3;3H
InChIKeyFDPRTCGWUKWYRO-UHFFFAOYSA-N
XLogP13.98
TPSA108.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.31
LogP ≤ 513.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 160827295 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methylnaphthalene-1-carboxamide
CID 146491854
tert-butyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
CID 58498015
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzoate
CID 66785131
methyl 8-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
CID 91524960
3-(4-bromonaphthalen-1-yl)-5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazole;methyl 4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
CID 158850258
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
ethane;methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 143943224
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(2R)-1-methylsulfanylpropan-2-yl]naphthalene-1-carboxamide
CID 68515544
methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate
CID 87247213
N-[2-(1-cyclopropylpropan-2-ylamino)-2-oxoethyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
CID 68519174
potassium;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(trifluoromethyl)benzoic acid;methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(trifluoromethyl)benzoate;hydroxide;hydrate
CID 162111628
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-[(E)-methoxyiminomethyl]-2-methylbenzamide
CID 87403656

Frequently Asked Questions

What is the IUPAC name of CID 160827295?
The IUPAC name of CID 160827295 (CID 160827295) is not available.
What is the SMILES notation for CID 160827295?
The canonical SMILES for CID 160827295 is COC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2cccc(Br)c12.COC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12.[B]=NS.
What is the InChIKey of CID 160827295?
The InChIKey is FDPRTCGWUKWYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrCl2F3NO3.C22H14Cl2F3NO3.BHNS/c1-31-20(30)16-6-5-14(15-3-2-4-17(23)19(15)16)18-10-21(32-29-18,22(26,27)28)11-7-12(24)9-13(25)8-11;1-30-20(29)18-7-6-17(15-4-2-3-5-16(15)18)19-11-21(31-28-19,22(25,26)27)12-8-13(23)10-14(24)9-12;1-2-3/h2-9H,10H2,1H3;2-10H,11H2,1H3;3H.
What are the key properties of CID 160827295?
CID 160827295 has a molecular weight of 1073.31 g/mol, XLogP of 13.98, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160827295 is sourced from PubChem (CID 160827295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).