CID 166529349

C19H12BF7N2O2 — CID 166529349

IUPAC—
SMILES[B]c1cc(C(F)(F)F)cc([C@]2(C(F)(F)F)CC(c3ccc(C(N)=O)c(C)c3)=NO2)c1F
InChIInChI=1S/C19H12BF7N2O2/c1-8-4-9(2-3-11(8)16(28)30)14-7-17(31-29-14,19(25,26)27)12-5-10(18(22,23)24)6-13(20)15(12)21/h2-6H,7H2,1H3,(H2,28,30)/t17-/m0/s1
InChIKeyVCJPZDABIJFQMK-KRWDZBQOSA-N
MW444.12 g/mol
LogP3.63
Rot. Bonds3

About CID 166529349

CID 166529349 (PubChem CID 166529349) has the molecular formula C19H12BF7N2O2 and a molecular weight of 444.12 g/mol.

Molecular Properties

Compound NameCID 166529349
PubChem CID166529349
Molecular FormulaC19H12BF7N2O2
Molecular Weight444.12 g/mol
Exact Mass444.09
IUPAC Name—
SMILES[B]c1cc(C(F)(F)F)cc([C@]2(C(F)(F)F)CC(c3ccc(C(N)=O)c(C)c3)=NO2)c1F
InChIInChI=1S/C19H12BF7N2O2/c1-8-4-9(2-3-11(8)16(28)30)14-7-17(31-29-14,19(25,26)27)12-5-10(18(22,23)24)6-13(20)15(12)21/h2-6H,7H2,1H3,(H2,28,30)/t17-/m0/s1
InChIKeyVCJPZDABIJFQMK-KRWDZBQOSA-N
XLogP3.63
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.12
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3-amino-5-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 178099924
4-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[3-(trifluoromethyl)cyclobutyl]benzamide
CID 156532408
N-(3-cyano-1-bicyclo[1.1.1]pentanyl)-4-[5-[2-fluoro-3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 156513617
4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-methylbenzamide
CID 178083570
4-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-cyanocyclopropyl)methyl]-2-methylbenzamide
CID 156532412
4-[5-(3-chloro-5-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 178099922
4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide
CID 159280292
N'-[3,5-bis(trifluoromethyl)benzoyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzohydrazide
CID 163288345
methyl 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylpyridine-2-carboxylate
CID 178083470
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577
ethane;methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 143943224

Frequently Asked Questions

What is the IUPAC name of CID 166529349?
The IUPAC name of CID 166529349 (CID 166529349) is not available.
What is the SMILES notation for CID 166529349?
The canonical SMILES for CID 166529349 is [B]c1cc(C(F)(F)F)cc([C@]2(C(F)(F)F)CC(c3ccc(C(N)=O)c(C)c3)=NO2)c1F.
What is the InChIKey of CID 166529349?
The InChIKey is VCJPZDABIJFQMK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H12BF7N2O2/c1-8-4-9(2-3-11(8)16(28)30)14-7-17(31-29-14,19(25,26)27)12-5-10(18(22,23)24)6-13(20)15(12)21/h2-6H,7H2,1H3,(H2,28,30)/t17-/m0/s1.
What are the key properties of CID 166529349?
CID 166529349 has a molecular weight of 444.12 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166529349 is sourced from PubChem (CID 166529349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).