(1-anthracen-9-yl-2,2,2-trifluoroethyl) 2-[3-[(3,4-dichlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]propanoate

C31H24Cl2F3NO3 — CID 162499047

IUPAC(1-anthracen-9-yl-2,2,2-trifluoroethyl) 2-[3-[(3,4-dichlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]propanoate
SMILESCC(C(=O)OC(c1c2ccccc2cc2ccccc12)C(F)(F)F)C12CC(NC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2
InChIInChI=1S/C31H24Cl2F3NO3/c1-17(29-14-30(15-29,16-29)37-27(38)20-10-11-23(32)24(33)13-20)28(39)40-26(31(34,35)36)25-21-8-4-2-6-18(21)12-19-7-3-5-9-22(19)25/h2-13,17,26H,14-16H2,1H3,(H,37,38)
InChIKeyGGUYQMKOYCHUJA-UHFFFAOYSA-N
MW586.44 g/mol
LogP8.44
Rot. Bonds6

About (1-anthracen-9-yl-2,2,2-trifluoroethyl) 2-[3-[(3,4-dichlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]propanoate

(1-anthracen-9-yl-2,2,2-trifluoroethyl) 2-[3-[(3,4-dichlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]propanoate (PubChem CID 162499047) has the molecular formula C31H24Cl2F3NO3 and a molecular weight of 586.44 g/mol. Its IUPAC name is (1-anthracen-9-yl-2,2,2-trifluoroethyl) 2-[3-[(3,4-dichlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]propanoate.

Molecular Properties

Compound Name(1-anthracen-9-yl-2,2,2-trifluoroethyl) 2-[3-[(3,4-dichlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]propanoate
PubChem CID162499047
Molecular FormulaC31H24Cl2F3NO3
Molecular Weight586.44 g/mol
Exact Mass585.11
IUPAC Name(1-anthracen-9-yl-2,2,2-trifluoroethyl) 2-[3-[(3,4-dichlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]propanoate
SMILESCC(C(=O)OC(c1c2ccccc2cc2ccccc12)C(F)(F)F)C12CC(NC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2
InChIInChI=1S/C31H24Cl2F3NO3/c1-17(29-14-30(15-29,16-29)37-27(38)20-10-11-23(32)24(33)13-20)28(39)40-26(31(34,35)36)25-21-8-4-2-6-18(21)12-19-7-3-5-9-22(19)25/h2-13,17,26H,14-16H2,1H3,(H,37,38)
InChIKeyGGUYQMKOYCHUJA-UHFFFAOYSA-N
XLogP8.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.44
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[3-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198273
3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198299
3,4-dichloro-N-[3-[1-[(2-chloropyrimidin-5-yl)amino]-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198256
4-chloro-3-fluoro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198219
3,4-dichloro-N-(2-methylpropoxy)benzamide
CID 115409805
3-chloro-4-fluoro-N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198112
3-chloro-4-fluoro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198111
N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-7-carboxamide
CID 146198284
N-[(Z)-anthracen-9-ylmethylideneamino]-3,4-dichlorobenzamide
CID 6139999
N-(anthracen-9-ylmethylideneamino)-3,4-dichlorobenzamide
CID 4524228
[(1S)-1-phenylethyl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 7880684
3,4-dichloro-N-(1-phenylcyclopropyl)benzamide
CID 110444165

Frequently Asked Questions

What is the IUPAC name of (1-anthracen-9-yl-2,2,2-trifluoroethyl) 2-[3-[(3,4-dichlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]propanoate?
The IUPAC name of (1-anthracen-9-yl-2,2,2-trifluoroethyl) 2-[3-[(3,4-dichlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]propanoate (CID 162499047) is (1-anthracen-9-yl-2,2,2-trifluoroethyl) 2-[3-[(3,4-dichlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]propanoate.
What is the SMILES notation for (1-anthracen-9-yl-2,2,2-trifluoroethyl) 2-[3-[(3,4-dichlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]propanoate?
The canonical SMILES for (1-anthracen-9-yl-2,2,2-trifluoroethyl) 2-[3-[(3,4-dichlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]propanoate is CC(C(=O)OC(c1c2ccccc2cc2ccccc12)C(F)(F)F)C12CC(NC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2.
What is the InChIKey of (1-anthracen-9-yl-2,2,2-trifluoroethyl) 2-[3-[(3,4-dichlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]propanoate?
The InChIKey is GGUYQMKOYCHUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2F3NO3/c1-17(29-14-30(15-29,16-29)37-27(38)20-10-11-23(32)24(33)13-20)28(39)40-26(31(34,35)36)25-21-8-4-2-6-18(21)12-19-7-3-5-9-22(19)25/h2-13,17,26H,14-16H2,1H3,(H,37,38).
What are the key properties of (1-anthracen-9-yl-2,2,2-trifluoroethyl) 2-[3-[(3,4-dichlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]propanoate?
(1-anthracen-9-yl-2,2,2-trifluoroethyl) 2-[3-[(3,4-dichlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]propanoate has a molecular weight of 586.44 g/mol, XLogP of 8.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anthracen-9-yl-2,2,2-trifluoroethyl) 2-[3-[(3,4-dichlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]propanoate is sourced from PubChem (CID 162499047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).