N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-(4-fluorophenyl)benzamide

C33H33F2N3O2 — CID 174308257

IUPACN-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-(4-fluorophenyl)benzamide
SMILESO=C(NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C33H33F2N3O2/c34-28-8-5-24(6-9-28)23-1-3-25(4-2-23)31(40)37-33-15-21-11-22(16-33)14-32(13-21,20-33)36-17-30(39)38-18-26-7-10-29(35)12-27(26)19-38/h1-10,12,21-22,36H,11,13-20H2,(H,37,40)
InChIKeyXYJSAJMPFVAGQR-UHFFFAOYSA-N
MW541.64 g/mol
LogP5.59
Rot. Bonds6

About N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-(4-fluorophenyl)benzamide

N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-(4-fluorophenyl)benzamide (PubChem CID 174308257) has the molecular formula C33H33F2N3O2 and a molecular weight of 541.64 g/mol. Its IUPAC name is N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-(4-fluorophenyl)benzamide.

Molecular Properties

Compound NameN-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-(4-fluorophenyl)benzamide
PubChem CID174308257
Molecular FormulaC33H33F2N3O2
Molecular Weight541.64 g/mol
Exact Mass541.25
IUPAC NameN-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-(4-fluorophenyl)benzamide
SMILESO=C(NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C33H33F2N3O2/c34-28-8-5-24(6-9-28)23-1-3-25(4-2-23)31(40)37-33-15-21-11-22(16-33)14-32(13-21,20-33)36-17-30(39)38-18-26-7-10-29(35)12-27(26)19-38/h1-10,12,21-22,36H,11,13-20H2,(H,37,40)
InChIKeyXYJSAJMPFVAGQR-UHFFFAOYSA-N
XLogP5.59
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[(5R,7S)-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]benzamide;hydrochloride
CID 175969689
N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-pyridin-3-ylbenzamide
CID 174308223
N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-4-(4-formylthiophen-2-yl)benzamide
CID 174307741
lithium (2S)-1-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]oxycarbonyl]pyrrolidine-2-carboxylate
CID 175969856
4-fluoro-N-[3-[(4-phosphanylbenzoyl)amino]-1-adamantyl]benzamide
CID 170245219
1-tert-butyl-3-[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]urea;hydrochloride
CID 175969858
(2S,4R)-1-[2-[3-[2-[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]phenoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170605895
methyl 2-[[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]oxycarbonylamino]propanoate
CID 174306933
2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethyl N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamate
CID 174307716
ethane;methyl 5-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-methylcyclopentyl]carbamoyl]phenyl]thiophene-3-carboxylate
CID 170605942
1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 175969803
1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CID 175969802

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-(4-fluorophenyl)benzamide?
The IUPAC name of N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-(4-fluorophenyl)benzamide (CID 174308257) is N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-(4-fluorophenyl)benzamide.
What is the SMILES notation for N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-(4-fluorophenyl)benzamide?
The canonical SMILES for N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-(4-fluorophenyl)benzamide is O=C(NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-(4-fluorophenyl)benzamide?
The InChIKey is XYJSAJMPFVAGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N3O2/c34-28-8-5-24(6-9-28)23-1-3-25(4-2-23)31(40)37-33-15-21-11-22(16-33)14-32(13-21,20-33)36-17-30(39)38-18-26-7-10-29(35)12-27(26)19-38/h1-10,12,21-22,36H,11,13-20H2,(H,37,40).
What are the key properties of N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-(4-fluorophenyl)benzamide?
N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-(4-fluorophenyl)benzamide has a molecular weight of 541.64 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-(4-fluorophenyl)benzamide is sourced from PubChem (CID 174308257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).